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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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/VH_2-252d05d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_2-252d05d5/inputs/seq.fa: 2 curr_seq: _GAGGGGAAGGAAAAAAGGAAA_ curr_seq: _UUUCCUUUUUUCCUUCCCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGGGAAGGAAAAAAGGAAA chainId: B, chainSeq: UUUCCUUUUUUCCUUCCCCUC 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: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 649.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215634 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.349 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: 754.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -365.670989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.670989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458600 (E_RNA) where: Base-Base interactions energy: -267.181 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.131 local terms energy: -109.248275 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -322.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.241715 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.115 local terms energy: -95.641005 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -413.153666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.153666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.000455 (E_RNA) where: Base-Base interactions energy: -292.547 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.193 local terms energy: -129.259913 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -339.308354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.879643 (E_RNA) where: Base-Base interactions energy: -238.656 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.054 local terms energy: -107.169706 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -374.695747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.695747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.855030 (E_RNA) where: Base-Base interactions energy: -269.405 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.860 local terms energy: -120.732265 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -312.205362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.205362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.202697 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -72.021 Base-Backbone interact. energy: 1.240 local terms energy: -103.474429 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -374.105944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.105944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084643 (E_RNA) where: Base-Base interactions energy: -279.448 where: short stacking energy: -100.911 Base-Backbone interact. energy: -0.146 local terms energy: -106.491025 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -334.549599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.549599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.977862 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.094 local terms energy: -107.022380 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -290.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.535921 (E_RNA) where: Base-Base interactions energy: -214.926 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.432 local terms energy: -92.178340 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -304.473073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.473073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.855394 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.217 local terms energy: -93.095696 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 18.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -408.539959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.608762 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.372 local terms energy: -86.750105 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -440.320596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.320596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151628 (E_RNA) where: Base-Base interactions energy: -330.301 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.217 local terms energy: -120.633754 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -378.421214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.421214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.218181 (E_RNA) where: Base-Base interactions energy: -278.414 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.134 local terms energy: -109.669472 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -388.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018847 (E_RNA) where: Base-Base interactions energy: -291.832 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.551 local terms energy: -102.094543 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -337.944481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.237472 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.287 local terms energy: -111.715073 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 15.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -460.333566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.333566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.430752 (E_RNA) where: Base-Base interactions energy: -340.427 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.082 local terms energy: -122.921231 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -351.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.434779 (E_RNA) where: Base-Base interactions energy: -258.672 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.181 local terms energy: -102.582133 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 10.139 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -405.830379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.830379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.934565 (E_RNA) where: Base-Base interactions energy: -309.414 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.311 local terms energy: -104.550924 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 8.104 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -311.812996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.812996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511278 (E_RNA) where: Base-Base interactions energy: -239.934 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.212 local terms energy: -83.365414 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 11.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -367.967305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.211618 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.421 local terms energy: -118.392936 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 18.244 (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: 4 Temperature: 0.900000 Total energy: -499.372249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.372249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.841168 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.356 local terms energy: -137.871730 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -30.728 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -426.899087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.899087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473241 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.386 local terms energy: -110.239431 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -399.273398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.273398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189848 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.288 local terms energy: -115.571037 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -422.770134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.770134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.706969 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.314 local terms energy: -127.831788 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -467.504855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.504855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.688331 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.152 local terms energy: -113.278352 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -348.437999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.437999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570640 (E_RNA) where: Base-Base interactions energy: -242.945 where: short stacking energy: -74.009 Base-Backbone interact. energy: 0.479 local terms energy: -114.104599 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -406.291438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.998209 (E_RNA) where: Base-Base interactions energy: -303.472 where: short stacking energy: -107.353 Base-Backbone interact. energy: 0.177 local terms energy: -112.206137 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -378.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.760831 (E_RNA) where: Base-Base interactions energy: -283.760 where: short stacking energy: -94.491 Base-Backbone interact. energy: -1.047 local terms energy: -105.154339 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -399.310793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.072060 (E_RNA) where: Base-Base interactions energy: -292.130 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.328 local terms energy: -117.614059 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -311.269111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.768580 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -74.205 Base-Backbone interact. energy: 3.156 local terms energy: -82.679507 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -8.978 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 18.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -493.613061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731912 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -125.518 Base-Backbone interact. energy: -0.023 local terms energy: -130.677861 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -460.697001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.697001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485014 (E_RNA) where: Base-Base interactions energy: -346.302 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.605 local terms energy: -118.756552 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -391.185922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.185922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.872443 (E_RNA) where: Base-Base interactions energy: -278.366 where: short stacking energy: -103.076 Base-Backbone interact. energy: -0.199 local terms energy: -128.307814 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 15.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -473.706517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.510897 (E_RNA) where: Base-Base interactions energy: -350.441 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.449 local terms energy: -127.228552 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -449.886514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.886514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.912608 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.115 local terms energy: -129.413759 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 7.026 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -421.701121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.701121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.121645 (E_RNA) where: Base-Base interactions energy: -312.967 where: short stacking energy: -113.830 Base-Backbone interact. energy: -0.589 local terms energy: -120.123264 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -333.466207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.466207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510711 (E_RNA) where: Base-Base interactions energy: -241.875 where: short stacking energy: -71.532 Base-Backbone interact. energy: 2.054 local terms energy: -108.689379 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -433.591128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.591128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.800272 (E_RNA) where: Base-Base interactions energy: -312.705 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.196 local terms energy: -131.900109 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -389.861879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.607357 (E_RNA) where: Base-Base interactions energy: -284.574 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.048 local terms energy: -116.130421 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -348.822613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.822613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.355688 (E_RNA) where: Base-Base interactions energy: -260.444 where: short stacking energy: -103.415 Base-Backbone interact. energy: 0.191 local terms energy: -106.103185 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 17.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -490.767385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.767385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.731818 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.154 local terms energy: -125.576219 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 3.964 (S_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: 6 Temperature: 0.950000 Total energy: -475.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.565968 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.488 local terms energy: -121.338279 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -496.429755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.429755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.083767 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.540 local terms energy: -133.597131 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -31.270 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -390.813379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.813379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.899321 (E_RNA) where: Base-Base interactions energy: -281.921 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.934 local terms energy: -121.286937 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -460.455271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.455271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249841 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.110 local terms energy: -103.741876 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 1.795 (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: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -423.976358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.883413 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.937 local terms energy: -106.498127 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -428.919688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.919688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.881598 (E_RNA) where: Base-Base interactions energy: -327.773 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.640 local terms energy: -111.433052 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -344.708851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352201 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -87.668 Base-Backbone interact. energy: 0.195 local terms energy: -91.654924 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -391.778172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.778172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.219144 (E_RNA) where: Base-Base interactions energy: -294.456 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.411 local terms energy: -105.351308 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.160691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.160691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.577212 (E_RNA) where: Base-Base interactions energy: -293.519 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.035 local terms energy: -103.023037 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 13.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -479.442512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.193214 (E_RNA) where: Base-Base interactions energy: -366.487 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.057 local terms energy: -116.988933 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -505.738370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987139 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.950 local terms energy: -128.119824 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -34.626 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -475.593896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.104129 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.587 local terms energy: -130.448645 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -471.671689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.671689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538200 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.258 local terms energy: -119.274382 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -404.067403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.067403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.644223 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.642 local terms energy: -122.244857 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -449.386945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.043911 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.203 local terms energy: -114.299471 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.696223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.717309 (E_RNA) where: Base-Base interactions energy: -314.516 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.257 local terms energy: -108.944010 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 13.021 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -403.245777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.245777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.727627 (E_RNA) where: Base-Base interactions energy: -296.808 where: short stacking energy: -104.034 Base-Backbone interact. energy: 0.206 local terms energy: -114.125483 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -339.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.824257 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -88.154 Base-Backbone interact. energy: -1.516 local terms energy: -104.701665 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -419.143867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.143867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.939191 (E_RNA) where: Base-Base interactions energy: -315.662 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.561 local terms energy: -111.715487 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -521.278444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.278444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.303087 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.282 local terms energy: -131.770777 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -481.074233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585702 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.017 local terms energy: -123.425743 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -32.211 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -474.535127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501843 (E_RNA) where: Base-Base interactions energy: -351.228 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.216 local terms energy: -129.057479 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 5.967 (S_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: 8 Temperature: 1.050000 Total energy: -468.418156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.418156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.021161 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.609 local terms energy: -114.100188 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -466.759282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781364 (E_RNA) where: Base-Base interactions energy: -345.580 where: short stacking energy: -117.471 Base-Backbone interact. energy: 2.311 local terms energy: -128.512180 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -412.960118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.960118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.000163 (E_RNA) where: Base-Base interactions energy: -318.687 where: short stacking energy: -113.448 Base-Backbone interact. energy: 0.793 local terms energy: -103.752524 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -417.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.958710 (E_RNA) where: Base-Base interactions energy: -311.476 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.261 local terms energy: -110.221091 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -399.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.073885 (E_RNA) where: Base-Base interactions energy: -312.308 where: short stacking energy: -111.386 Base-Backbone interact. energy: 1.494 local terms energy: -104.259705 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 15.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -438.223637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.223637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.585455 (E_RNA) where: Base-Base interactions energy: -344.435 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.111 local terms energy: -103.530542 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -305.892546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.892546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.264562 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -84.530 Base-Backbone interact. energy: 0.917 local terms energy: -88.884969 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 15.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -520.641239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.641239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.651136 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -128.799 Base-Backbone interact. energy: 0.593 local terms energy: -131.197184 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -485.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138088 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -134.870 Base-Backbone interact. energy: 1.186 local terms energy: -123.037348 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -465.231407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.231407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.880602 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -108.414 Base-Backbone interact. energy: -0.245 local terms energy: -110.229136 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -492.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.654464 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -125.558 Base-Backbone interact. energy: 0.781 local terms energy: -126.291383 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 4.898 (S_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: 9 Temperature: 1.100000 Total energy: -472.249005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.249005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.453928 (E_RNA) where: Base-Base interactions energy: -349.852 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.372 local terms energy: -126.230344 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -32.378 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -437.365321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.365321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.712169 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.659 local terms energy: -109.990039 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -446.045957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.045957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408215 (E_RNA) where: Base-Base interactions energy: -336.220 where: short stacking energy: -119.067 Base-Backbone interact. energy: 3.042 local terms energy: -118.520898 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -459.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.043665 (E_RNA) where: Base-Base interactions energy: -347.464 where: short stacking energy: -119.666 Base-Backbone interact. energy: 0.080 local terms energy: -122.660192 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -404.109675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.109675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.046861 (E_RNA) where: Base-Base interactions energy: -316.834 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.494 local terms energy: -95.718816 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -354.303174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.303174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.848994 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -89.618 Base-Backbone interact. energy: 1.365 local terms energy: -104.678161 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -529.227641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.227641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.851072 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.384 local terms energy: -132.292472 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -494.111912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.111912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.732767 (E_RNA) where: Base-Base interactions energy: -359.647 where: short stacking energy: -129.984 Base-Backbone interact. energy: 0.715 local terms energy: -137.801390 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -34.548 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -467.347703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356340 (E_RNA) where: Base-Base interactions energy: -350.719 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.013 local terms energy: -122.206831 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -486.883198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778474 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -118.497 Base-Backbone interact. energy: -0.348 local terms energy: -129.878144 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 2.895 (S_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: 10 Temperature: 1.100000 Total energy: -460.689294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.689294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.895571 (E_RNA) where: Base-Base interactions energy: -333.189 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.114 local terms energy: -132.593191 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -477.430975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.430975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.297881 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -131.397 Base-Backbone interact. energy: 1.935 local terms energy: -120.130556 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 7.867 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -472.256014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.256014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272239 (E_RNA) where: Base-Base interactions energy: -348.719 where: short stacking energy: -125.852 Base-Backbone interact. energy: -1.379 local terms energy: -128.931339 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -453.511340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.511340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.285275 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.043 local terms energy: -130.086847 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -348.363821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.189118 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.277 local terms energy: -106.054311 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 12.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -396.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.829662 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.565 local terms energy: -103.956109 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -529.301908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.301908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.272127 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.562 local terms energy: -143.005933 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -37.269 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -490.390005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277290 (E_RNA) where: Base-Base interactions energy: -375.026 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.018 local terms energy: -117.233413 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 1.887 (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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -466.844989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.188229 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.411 local terms energy: -128.314859 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -30.064 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -459.111879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.111879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.502514 (E_RNA) where: Base-Base interactions energy: -342.729 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.949 local terms energy: -122.824067 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -478.865355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.586335 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.019 local terms energy: -120.257943 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 3.721 (S_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: 11 Temperature: 1.150000 Total energy: -498.259759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.259759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.184417 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -129.475 Base-Backbone interact. energy: -0.210 local terms energy: -132.569950 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -479.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.790202 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -131.996 Base-Backbone interact. energy: 0.299 local terms energy: -127.105652 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -443.425293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.425293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.454607 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.274 local terms energy: -125.154418 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 16.029 (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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -358.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.297639 (E_RNA) where: Base-Base interactions energy: -262.141 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.332 local terms energy: -109.049988 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -338.082253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.082253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531909 (E_RNA) where: Base-Base interactions energy: -269.716 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.413 local terms energy: -81.402883 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 13.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -535.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295832 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.183 local terms energy: -138.665481 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 2.605 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -502.425791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.425791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.352098 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.018 local terms energy: -136.469025 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.926 (S_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: 12 Temperature: 1.000000 Total energy: -467.713360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.713360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.012028 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.558 local terms energy: -124.600014 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -460.589966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956492 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -116.785 Base-Backbone interact. energy: -1.092 local terms energy: -119.429448 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -493.695486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.982459 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -141.328 Base-Backbone interact. energy: 0.952 local terms energy: -132.707671 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -464.594194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.594194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868628 (E_RNA) where: Base-Base interactions energy: -339.032 where: short stacking energy: -117.630 Base-Backbone interact. energy: 1.010 local terms energy: -129.846014 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -32.841 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: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.731405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.731405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406398 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.890 local terms energy: -125.981166 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -446.119922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.781787 (E_RNA) where: Base-Base interactions energy: -318.528 where: short stacking energy: -115.878 Base-Backbone interact. energy: -1.258 local terms energy: -129.996412 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 3.662 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -383.915580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.915580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101471 (E_RNA) where: Base-Base interactions energy: -296.685 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.129 local terms energy: -99.851011 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -345.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.644206 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.857 local terms energy: -93.467673 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -532.322780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277253 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.213 local terms energy: -138.336596 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -502.886941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.886941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664737 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.015 local terms energy: -133.739907 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 2.778 (S_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: 13 Temperature: 1.000000 Total energy: -457.950825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.315903 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.104 local terms energy: -134.684254 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -495.503905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145045 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.436 local terms energy: -134.252003 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -449.226479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.226479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.981390 (E_RNA) where: Base-Base interactions energy: -333.529 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.496 local terms energy: -123.956944 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -489.235702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.235702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578145 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -133.451 Base-Backbone interact. energy: 0.507 local terms energy: -125.149237 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -461.275890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.560081 (E_RNA) where: Base-Base interactions energy: -333.373 where: short stacking energy: -119.370 Base-Backbone interact. energy: 0.238 local terms energy: -132.425468 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -375.989791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849520 (E_RNA) where: Base-Base interactions energy: -280.298 where: short stacking energy: -90.794 Base-Backbone interact. energy: 0.490 local terms energy: -108.139697 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -475.760041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.760041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145736 (E_RNA) where: Base-Base interactions energy: -353.904 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.051 local terms energy: -125.190987 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -36.606 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -325.122842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.876440 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -93.816 Base-Backbone interact. energy: -1.183 local terms energy: -91.680601 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 18.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -533.838639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.838639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.933567 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.177 local terms energy: -141.846871 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -37.349 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -519.226603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.503527 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.266 local terms energy: -138.513674 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -36.336 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -504.269983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953050 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.394 local terms energy: -137.241783 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 3.683 (S_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: 14 Temperature: 1.050000 Total energy: -460.908294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.178016 (E_RNA) where: Base-Base interactions energy: -353.785 where: short stacking energy: -104.804 Base-Backbone interact. energy: -0.191 local terms energy: -109.201770 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -28.643 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -527.687508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.687508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998351 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -142.881 Base-Backbone interact. energy: 0.213 local terms energy: -144.776656 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -436.296953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.296953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.369468 (E_RNA) where: Base-Base interactions energy: -327.948 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.398 local terms energy: -119.022796 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 11.073 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -460.885260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.885260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.756470 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.004 local terms energy: -115.801306 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -380.153377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.153377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.405313 (E_RNA) where: Base-Base interactions energy: -277.430 where: short stacking energy: -97.320 Base-Backbone interact. energy: 0.211 local terms energy: -113.742318 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -475.554897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.554897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209600 (E_RNA) where: Base-Base interactions energy: -346.928 where: short stacking energy: -126.988 Base-Backbone interact. energy: -0.015 local terms energy: -130.266157 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.390 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -360.970730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.970730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611605 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -103.033 Base-Backbone interact. energy: 1.158 local terms energy: -105.844732 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 12.641 (S_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: 15 Temperature: 0.900000 Total energy: -539.675831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.675831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109168 (E_RNA) where: Base-Base interactions energy: -388.681 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.499 local terms energy: -153.928366 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -510.859762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944508 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.046 local terms energy: -144.338212 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -37.069 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -522.427526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.427526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812235 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -143.740 Base-Backbone interact. energy: -1.068 local terms energy: -149.305420 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -43.487 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -526.028002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.585004 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.462 local terms energy: -145.623507 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -448.632856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.632856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.800458 (E_RNA) where: Base-Base interactions energy: -336.700 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.016 local terms energy: -115.084412 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -477.685869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.364159 (E_RNA) where: Base-Base interactions energy: -356.374 where: short stacking energy: -129.336 Base-Backbone interact. energy: -1.382 local terms energy: -124.607874 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -433.531713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.185624 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -108.829 Base-Backbone interact. energy: 1.408 local terms energy: -125.544055 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 10.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -484.332238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696206 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.051 local terms energy: -115.527537 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -386.595852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.595852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.714212 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -93.789 Base-Backbone interact. energy: 2.290 local terms energy: -115.535939 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -31.791 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -380.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.103868 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.056 local terms energy: -94.343176 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 10.820 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -532.099791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091308 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.609 local terms energy: -141.695075 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -37.747 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -512.517005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.849940 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.634 local terms energy: -139.457275 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -540.554163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.928016 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.398 local terms energy: -143.774180 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -511.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.187460 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.568 local terms energy: -129.193729 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -37.080 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -478.655439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683464 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -121.372 Base-Backbone interact. energy: 0.882 local terms energy: -122.098541 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -416.249977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.249977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.065414 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.049 local terms energy: -106.628327 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -492.062658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307424 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.005 local terms energy: -128.001514 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.256137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.256137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560291 (E_RNA) where: Base-Base interactions energy: -325.644 where: short stacking energy: -115.930 Base-Backbone interact. energy: 0.509 local terms energy: -115.425421 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -423.525164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.525164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.996412 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -115.476 Base-Backbone interact. energy: 2.072 local terms energy: -124.951061 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -369.413767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.413767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940302 (E_RNA) where: Base-Base interactions energy: -275.023 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.444 local terms energy: -110.577568 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 16.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -540.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.557943 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.739 local terms energy: -146.168767 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -537.772130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.772130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290468 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.232 local terms energy: -139.360640 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -508.854168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.817496 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.032 local terms energy: -130.514960 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -36.346 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -504.417129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.417129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.853817 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.221 local terms energy: -130.511078 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -477.647790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.352944 (E_RNA) where: Base-Base interactions energy: -345.440 where: short stacking energy: -128.485 Base-Backbone interact. energy: 0.193 local terms energy: -135.105369 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -528.843425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748700 (E_RNA) where: Base-Base interactions energy: -388.124 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.086 local terms energy: -142.537867 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -411.882472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.882472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.592216 (E_RNA) where: Base-Base interactions energy: -311.640 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.074 local terms energy: -108.877933 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -431.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.918223 (E_RNA) where: Base-Base interactions energy: -326.361 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.027 local terms energy: -113.530897 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 8.644 (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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -419.635141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.635141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.251351 (E_RNA) where: Base-Base interactions energy: -313.612 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.742 local terms energy: -115.897175 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 10.616 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -357.020072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.020072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.867467 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.849 local terms energy: -108.568312 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -553.424556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094092 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.376 local terms energy: -147.045975 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -522.745481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.745481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579159 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.153 local terms energy: -127.665293 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -524.461626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.461626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553539 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -151.247 Base-Backbone interact. energy: -1.086 local terms energy: -143.782375 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -495.240061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.135130 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.554 local terms energy: -138.719560 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 6.895 (S_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: 18 Temperature: 1.100000 Total energy: -529.338858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.338858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775500 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.232 local terms energy: -135.786953 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 2.437 (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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -470.655290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.595472 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -120.037 Base-Backbone interact. energy: 1.177 local terms energy: -132.460482 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.400177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.400177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.625097 (E_RNA) where: Base-Base interactions energy: -333.650 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.232 local terms energy: -122.743901 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -416.075782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.075782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680990 (E_RNA) where: Base-Base interactions energy: -302.155 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.027 local terms energy: -124.498698 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 10.605 (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: 18 Temperature: 1.300000 Total energy: -407.157825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.157825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.410031 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.228 local terms energy: -121.377424 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 13.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -397.216911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.216911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.309721 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -104.790 Base-Backbone interact. energy: 5.031 local terms energy: -114.080037 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -534.001620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304042 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.987 local terms energy: -148.039617 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -537.551837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.551837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888553 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -135.956 Base-Backbone interact. energy: 1.093 local terms energy: -161.325983 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -509.344256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.344256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.092471 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.109 local terms energy: -142.219151 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -571.235912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416091 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.337 local terms energy: -156.719284 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -479.381185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.711535 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -127.926 Base-Backbone interact. energy: -0.193 local terms energy: -138.584158 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -460.618989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.618989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.918512 (E_RNA) where: Base-Base interactions energy: -336.054 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.054 local terms energy: -128.809926 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -451.707936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.707936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.934246 (E_RNA) where: Base-Base interactions energy: -339.079 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.800 local terms energy: -117.055624 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 5.226 (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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -402.205992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.205992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.522972 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -107.082 Base-Backbone interact. energy: 0.467 local terms energy: -111.044450 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -418.421768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.421768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.006875 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.152 local terms energy: -114.913810 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -380.165167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.726704 (E_RNA) where: Base-Base interactions energy: -297.047 where: short stacking energy: -104.357 Base-Backbone interact. energy: 2.173 local terms energy: -92.852740 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -551.743255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080743 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.333 local terms energy: -152.389268 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -541.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606680 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -148.047 Base-Backbone interact. energy: 0.096 local terms energy: -146.074510 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 6.609 (S_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: 20 Temperature: 1.000000 Total energy: -580.476283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636120 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.007 local terms energy: -166.918569 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.807 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -513.332203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.332203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233798 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.002 local terms energy: -138.039812 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -483.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809583 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.418 local terms energy: -127.579745 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -480.501552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.501552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145445 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -132.768 Base-Backbone interact. energy: 0.027 local terms energy: -131.253099 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -477.829182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.829182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.989156 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.007 local terms energy: -134.708777 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.716 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -411.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.780691 (E_RNA) where: Base-Base interactions energy: -308.627 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.190 local terms energy: -112.963205 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 10.769 (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: 20 Temperature: 1.300000 Total energy: -433.321944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.321944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.774269 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.333 local terms energy: -122.290773 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -390.037656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.037656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.233092 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.149 local terms energy: -110.101096 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -538.364544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.904027 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.494 local terms energy: -151.519134 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 4.539 (S_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: 21 Temperature: 0.950000 Total energy: -586.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957948 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.001 local terms energy: -149.741125 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.162 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -540.305677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.305677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421226 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -148.512 Base-Backbone interact. energy: 1.936 local terms energy: -153.428591 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -511.761072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.487115 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.006 local terms energy: -136.698171 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -487.321713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.321713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.139893 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -124.395 Base-Backbone interact. energy: 1.222 local terms energy: -139.691636 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -497.525052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.525052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322829 (E_RNA) where: Base-Base interactions energy: -366.685 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.166 local terms energy: -134.472321 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -476.739899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.739899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.411990 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.962 local terms energy: -126.280234 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -464.221852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.221852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.783947 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.112 local terms energy: -127.308333 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -410.957644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.584634 (E_RNA) where: Base-Base interactions energy: -301.071 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.069 local terms energy: -118.444830 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -399.572665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.572665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.757686 (E_RNA) where: Base-Base interactions energy: -308.732 where: short stacking energy: -108.009 Base-Backbone interact. energy: 2.017 local terms energy: -98.042546 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -600.546276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651498 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.875698 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -544.502901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.675473 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -147.676 Base-Backbone interact. energy: -1.004 local terms energy: -157.558435 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.845055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185631 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -141.613 Base-Backbone interact. energy: 0.123 local terms energy: -142.558968 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -501.894990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.894990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.804036 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.223 local terms energy: -139.243439 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -502.885829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.885829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911556 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.462 local terms energy: -141.681534 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -479.608049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.807955 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.099 local terms energy: -111.495989 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -479.348529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.719775 (E_RNA) where: Base-Base interactions energy: -354.423 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.022 local terms energy: -129.481785 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -473.581541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.581541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922857 (E_RNA) where: Base-Base interactions energy: -368.784 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.443 local terms energy: -113.696030 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 9.341 (S_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: 22 Temperature: 1.300000 Total energy: -408.568383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.568383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.021589 (E_RNA) where: Base-Base interactions energy: -314.757 where: short stacking energy: -115.328 Base-Backbone interact. energy: 0.044 local terms energy: -100.308783 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -6.394 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -386.467359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.467359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.415867 (E_RNA) where: Base-Base interactions energy: -292.191 where: short stacking energy: -113.552 Base-Backbone interact. energy: 0.715 local terms energy: -104.939583 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 9.949 (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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -595.992151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460515 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.616862 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.985 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -539.655024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.655024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228547 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -148.596 Base-Backbone interact. energy: 0.317 local terms energy: -142.485143 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 6.574 (S_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: 23 Temperature: 1.000000 Total energy: -520.399102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.399102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118781 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.371 local terms energy: -148.462249 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -502.074612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.074612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982377 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.570 local terms energy: -129.191188 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -35.552 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.574294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.574294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027531 (E_RNA) where: Base-Base interactions energy: -370.768 where: short stacking energy: -138.924 Base-Backbone interact. energy: 0.070 local terms energy: -139.329653 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -478.310906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.310906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640406 (E_RNA) where: Base-Base interactions energy: -347.962 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.269 local terms energy: -134.409849 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -459.123195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.758583 (E_RNA) where: Base-Base interactions energy: -327.055 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.047 local terms energy: -138.656515 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -473.726790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.726790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647203 (E_RNA) where: Base-Base interactions energy: -350.710 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.410 local terms energy: -134.526817 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -429.659989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.659989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.940281 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -103.999 Base-Backbone interact. energy: 1.121 local terms energy: -124.837044 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 5.280 (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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -375.385364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.385364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.712827 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.221 local terms energy: -100.141759 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -9.568 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -596.746956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293039 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -167.302415 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -550.117861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.117861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755240 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.496 local terms energy: -140.438551 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -510.354090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.354090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.019025 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.011 local terms energy: -135.200937 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -512.886751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.897100 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -142.847 Base-Backbone interact. energy: 0.445 local terms energy: -131.305468 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 2.010 (S_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: 24 Temperature: 1.100000 Total energy: -493.382571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240612 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -141.150 Base-Backbone interact. energy: -1.932 local terms energy: -127.405512 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -467.854091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.371000 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.111 local terms energy: -121.882064 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 4.517 (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: 24 Temperature: 1.200000 Total energy: -493.153634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.153634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279748 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.884 local terms energy: -137.466817 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -455.055541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.963536 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.038 local terms energy: -130.244939 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -419.811384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.811384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.332800 (E_RNA) where: Base-Base interactions energy: -316.659 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.563 local terms energy: -109.111249 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -382.012418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.012418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875442 (E_RNA) where: Base-Base interactions energy: -273.920 where: short stacking energy: -93.924 Base-Backbone interact. energy: 0.215 local terms energy: -117.170197 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -598.461168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735979 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.861 local terms energy: -160.106361 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.688340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645737 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.525 local terms energy: -147.776429 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -511.828047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696058 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.019 local terms energy: -134.267889 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 2.868 (S_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: -507.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.754340 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -140.591 Base-Backbone interact. energy: 2.007 local terms energy: -149.181448 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 8.879 (S_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: 25 Temperature: 1.100000 Total energy: -501.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.028063 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.169 local terms energy: -137.085048 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -474.292989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.292989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101942 (E_RNA) where: Base-Base interactions energy: -365.111 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.084 local terms energy: -112.906896 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 3.809 (S_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: 25 Temperature: 1.200000 Total energy: -455.846436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.469484 (E_RNA) where: Base-Base interactions energy: -342.932 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.013 local terms energy: -116.524261 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -31.731 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -444.255879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.255879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.386535 (E_RNA) where: Base-Base interactions energy: -334.139 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.018 local terms energy: -115.229875 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -506.005869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.513552 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -143.027 Base-Backbone interact. energy: 0.624 local terms energy: -140.930897 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -368.411241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.411241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.856159 (E_RNA) where: Base-Base interactions energy: -270.862 where: short stacking energy: -106.875 Base-Backbone interact. energy: 5.118 local terms energy: -114.111911 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -606.768172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.868438 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.002 local terms energy: -162.942175 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -548.584866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.624647 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.398 local terms energy: -136.238973 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -521.845748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910301 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.588 local terms energy: -145.098551 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 10.065 (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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -515.382233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.382233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541304 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.591 local terms energy: -139.052266 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -487.093164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.218270 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.058 local terms energy: -137.531241 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 5.125 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -493.291990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.256508 (E_RNA) where: Base-Base interactions energy: -374.498 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.097 local terms energy: -122.262380 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -469.765003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.765003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.752308 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.641 local terms energy: -119.043699 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -449.879943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966350 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.140 local terms energy: -128.820026 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 9.086 (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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -535.572419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918981 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.073 local terms energy: -141.433946 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -376.702206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246759 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -99.675 Base-Backbone interact. energy: 0.910 local terms energy: -114.261023 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 11.545 (S_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: 27 Temperature: 0.900000 Total energy: -601.049518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456677 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -168.886003 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -556.913159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.237783 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -154.203 Base-Backbone interact. energy: -1.477 local terms energy: -152.554191 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -522.458695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.458695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687247 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.590 local terms energy: -141.881786 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -514.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021263 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -137.409 Base-Backbone interact. energy: -0.108 local terms energy: -137.345028 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 2.623 (S_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: 27 Temperature: 1.100000 Total energy: -486.057252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830431 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -134.877 Base-Backbone interact. energy: 0.721 local terms energy: -124.556818 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -481.461624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893603 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -123.835 Base-Backbone interact. energy: -1.652 local terms energy: -130.075835 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 4.432 (S_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: 27 Temperature: 1.200000 Total energy: -476.316904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.987774 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.124 local terms energy: -118.884642 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -550.229764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.229764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779195 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.177 local terms energy: -140.718616 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -44.722 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -430.947556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.728874 (E_RNA) where: Base-Base interactions energy: -320.663 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.124 local terms energy: -115.942457 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -376.069155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.069155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.921042 (E_RNA) where: Base-Base interactions energy: -271.211 where: short stacking energy: -98.945 Base-Backbone interact. energy: 1.449 local terms energy: -113.158573 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 6.852 (S_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: -590.992344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058807 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.532630 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.230 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: 28 Temperature: 0.950000 Total energy: -539.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013214 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -140.591 Base-Backbone interact. energy: 0.198 local terms energy: -146.748185 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 7.833 (S_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: 28 Temperature: 1.000000 Total energy: -511.120396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744800 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.832 local terms energy: -143.335131 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 7.624 (S_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: 28 Temperature: 1.050000 Total energy: -517.423278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930441 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.111 local terms energy: -140.299486 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.193 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -494.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.783180 (E_RNA) where: Base-Base interactions energy: -361.430 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.694 local terms energy: -140.659132 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -499.622572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646921 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.037 local terms energy: -128.663583 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -562.846602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131119 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.007 local terms energy: -158.757012 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -473.885229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.240361 (E_RNA) where: Base-Base interactions energy: -358.981 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.560 local terms energy: -122.699319 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 8.355 (S_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: 28 Temperature: 1.300000 Total energy: -431.777010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.777010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.764576 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -119.572 Base-Backbone interact. energy: 0.448 local terms energy: -113.068446 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -352.043296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.043296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.159004 (E_RNA) where: Base-Base interactions energy: -271.028 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.012 local terms energy: -88.118821 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.497314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819548 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.003 local terms energy: -162.130880 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -527.865791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384886 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.511 local terms energy: -134.418811 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -529.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532227 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.589 local terms energy: -134.793939 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -519.211764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.211764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.203236 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.161 local terms energy: -145.430647 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 3.991 (S_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: 29 Temperature: 1.100000 Total energy: -493.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.810087 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -126.696 Base-Backbone interact. energy: 1.094 local terms energy: -136.934238 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -566.709047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113935 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -159.774 Base-Backbone interact. energy: 1.375 local terms energy: -159.264470 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.325 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -493.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853998 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -129.408 Base-Backbone interact. energy: 0.742 local terms energy: -122.771444 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -465.184334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.184334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.242623 (E_RNA) where: Base-Base interactions energy: -344.132 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.421 local terms energy: -122.690088 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -421.103202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.103202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.923013 (E_RNA) where: Base-Base interactions energy: -315.164 where: short stacking energy: -93.609 Base-Backbone interact. energy: 3.260 local terms energy: -120.019955 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -388.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.172421 (E_RNA) where: Base-Base interactions energy: -300.938 where: short stacking energy: -99.945 Base-Backbone interact. energy: 3.964 local terms energy: -101.198894 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 9.237 (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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -592.773014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964780 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.442 local terms energy: -159.545615 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -527.238558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.238558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.423579 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.009 local terms energy: -138.098858 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.701 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -512.139086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.139086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.579078 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -141.612 Base-Backbone interact. energy: 2.468 local terms energy: -145.777517 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -527.735708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.735708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.275482 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.857 local terms energy: -148.787236 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -580.864618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485422 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.158 local terms energy: -156.609102 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.824 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -480.434411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780241 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.407 local terms energy: -131.179978 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -33.890 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -490.803852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.803852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.485904 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.322 local terms energy: -132.461308 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -472.365609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.386222 (E_RNA) where: Base-Base interactions energy: -359.919 where: short stacking energy: -127.299 Base-Backbone interact. energy: 0.540 local terms energy: -116.007077 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -398.492785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.054824 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.568 local terms energy: -108.359208 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -374.806205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.806205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855087 (E_RNA) where: Base-Base interactions energy: -283.830 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.208 local terms energy: -104.817821 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 14.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -597.928889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026965 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.243 local terms energy: -163.824930 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -520.576818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757647 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.480 local terms energy: -135.870394 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -510.630564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106200 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.556 local terms energy: -139.953714 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -574.418473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991226 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.002 local terms energy: -159.450481 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.364 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.939581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.741032 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.745 local terms energy: -135.163840 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -507.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640847 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -141.484 Base-Backbone interact. energy: 2.190 local terms energy: -138.644864 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -460.360649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.321837 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.020 local terms energy: -114.189636 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -464.546831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408300 (E_RNA) where: Base-Base interactions energy: -344.936 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.437 local terms energy: -124.036002 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -413.468710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.468710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.817078 (E_RNA) where: Base-Base interactions energy: -293.734 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.537 local terms energy: -126.546649 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -407.055854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.055854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.537507 (E_RNA) where: Base-Base interactions energy: -311.093 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.053 local terms energy: -103.391629 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 7.482 (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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -594.772114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032002 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.631 local terms energy: -163.061271 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -540.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009852 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.784 local terms energy: -149.813960 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -587.286758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576361 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.577 local terms energy: -157.655570 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -517.788484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437107 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.388 local terms energy: -137.913405 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -508.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616526 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.893 local terms energy: -133.476651 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -505.645561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908014 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -140.239 Base-Backbone interact. energy: 0.389 local terms energy: -131.534321 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -474.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.194710 (E_RNA) where: Base-Base interactions energy: -359.103 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.236 local terms energy: -117.855953 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -467.285220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.285220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.046605 (E_RNA) where: Base-Base interactions energy: -331.044 where: short stacking energy: -120.964 Base-Backbone interact. energy: 1.114 local terms energy: -140.116949 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.940 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -417.001238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.001238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.077368 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -108.486 Base-Backbone interact. energy: 1.351 local terms energy: -111.017690 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -400.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.267716 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.336 local terms energy: -111.210056 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 5.181 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -595.226404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721156 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.290 local terms energy: -160.035537 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -594.539999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690351 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.290 local terms energy: -162.121687 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -527.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631031 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -141.606 Base-Backbone interact. energy: -1.397 local terms energy: -143.911447 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -529.752160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622039 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.438 local terms energy: -139.853334 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -511.943571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.943571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874300 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.013 local terms energy: -134.465813 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.769 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -478.106653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.106653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283626 (E_RNA) where: Base-Base interactions energy: -349.495 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.434 local terms energy: -138.354364 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 10.177 (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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -479.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330037 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -117.425 Base-Backbone interact. energy: 4.601 local terms energy: -127.906790 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -449.499622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.499622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.267486 (E_RNA) where: Base-Base interactions energy: -326.246 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.519 local terms energy: -132.502238 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -405.695112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.695112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.459495 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.927 local terms energy: -116.047465 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -392.756004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.756004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.558284 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -90.840 Base-Backbone interact. energy: 0.175 local terms energy: -115.536526 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -606.426001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667442 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.239 local terms energy: -169.878843 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -52.009 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -594.294009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857099 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.000 local terms energy: -165.166616 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -524.409061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.409061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817666 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -145.752 Base-Backbone interact. energy: -1.462 local terms energy: -132.398316 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -523.915699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985924 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -146.930 Base-Backbone interact. energy: 1.413 local terms energy: -130.971717 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -506.110611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996824 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.014 local terms energy: -130.480538 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -492.438592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172293 (E_RNA) where: Base-Base interactions energy: -361.067 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.666 local terms energy: -140.438494 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 9.734 (S_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: 34 Temperature: 1.200000 Total energy: -468.084731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.084731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.390591 (E_RNA) where: Base-Base interactions energy: -352.525 where: short stacking energy: -129.294 Base-Backbone interact. energy: 4.123 local terms energy: -122.988355 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -477.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823911 (E_RNA) where: Base-Base interactions energy: -354.789 where: short stacking energy: -129.913 Base-Backbone interact. energy: 0.748 local terms energy: -135.783058 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 12.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -403.303953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.303953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.873288 (E_RNA) where: Base-Base interactions energy: -309.116 where: short stacking energy: -102.982 Base-Backbone interact. energy: 1.576 local terms energy: -106.068833 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -399.662148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.662148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.802304 (E_RNA) where: Base-Base interactions energy: -285.337 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.164 local terms energy: -122.300933 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 8.140 (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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -598.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340259 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.889 local terms energy: -167.143426 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.132 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -596.075242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102862 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.519167 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -520.659351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.072543 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -140.413 Base-Backbone interact. energy: -1.199 local terms energy: -144.233994 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -523.167537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.167537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374285 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -138.980 Base-Backbone interact. energy: 0.652 local terms energy: -131.729695 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 4.207 (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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -502.226131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.226131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522670 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.814 local terms energy: -125.808763 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -476.122912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.205939 (E_RNA) where: Base-Base interactions energy: -336.104 where: short stacking energy: -115.671 Base-Backbone interact. energy: -0.030 local terms energy: -143.072564 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -34.796 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -491.892450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.892450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190002 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -136.011 Base-Backbone interact. energy: 0.583 local terms energy: -132.527456 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -465.273334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.097949 (E_RNA) where: Base-Base interactions energy: -358.029 where: short stacking energy: -127.123 Base-Backbone interact. energy: 0.617 local terms energy: -113.685877 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -378.698301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.698301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.600003 (E_RNA) where: Base-Base interactions energy: -278.637 where: short stacking energy: -101.825 Base-Backbone interact. energy: -1.090 local terms energy: -104.872588 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -381.761081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.761081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.299559 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -94.338 Base-Backbone interact. energy: 1.365 local terms energy: -102.274496 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -29.189 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: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -606.456424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749370 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -169.620382 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -594.807806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088576 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.005 local terms energy: -161.505339 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -545.875963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527876 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -146.815 Base-Backbone interact. energy: 0.354 local terms energy: -157.994400 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -514.907972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.907972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995638 (E_RNA) where: Base-Base interactions energy: -377.084 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.310 local terms energy: -140.601460 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -35.515 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -514.386031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983436 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.377 local terms energy: -129.757417 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 8.597 (S_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: 36 Temperature: 1.150000 Total energy: -478.064709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.064709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591586 (E_RNA) where: Base-Base interactions energy: -348.665 where: short stacking energy: -126.052 Base-Backbone interact. energy: 4.941 local terms energy: -137.867114 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 3.527 (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: 36 Temperature: 1.200000 Total energy: -511.061716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.196201 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -129.939 Base-Backbone interact. energy: 0.250 local terms energy: -148.876735 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -481.988848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.988848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342888 (E_RNA) where: Base-Base interactions energy: -350.874 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.982 local terms energy: -138.486885 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -403.075442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.075442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.870286 (E_RNA) where: Base-Base interactions energy: -309.688 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.410 local terms energy: -109.771471 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 16.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -396.655411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.655411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.934488 (E_RNA) where: Base-Base interactions energy: -298.122 where: short stacking energy: -109.537 Base-Backbone interact. energy: 6.101 local terms energy: -117.913491 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 13.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -591.762357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874360 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.001 local terms energy: -155.024739 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.877 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -590.664295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437434 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -164.382969 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.192 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -552.981629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.981629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301436 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -151.509 Base-Backbone interact. energy: 0.198 local terms energy: -151.058430 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -516.098132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.098132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.489438 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.057 local terms energy: -151.207161 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -507.191488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.984576 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -137.053 Base-Backbone interact. energy: -1.343 local terms energy: -132.963908 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -502.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991662 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -136.521 Base-Backbone interact. energy: 1.890 local terms energy: -134.298997 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -467.101791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.101791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.469810 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -137.999 Base-Backbone interact. energy: 1.432 local terms energy: -125.447923 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -485.483606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.483606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.875747 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -129.916 Base-Backbone interact. energy: -1.278 local terms energy: -128.596859 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -41.244 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -419.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.163376 (E_RNA) where: Base-Base interactions energy: -302.016 where: short stacking energy: -106.163 Base-Backbone interact. energy: -0.947 local terms energy: -125.200519 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -375.277725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.277725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.986940 (E_RNA) where: Base-Base interactions energy: -281.262 where: short stacking energy: -97.517 Base-Backbone interact. energy: 5.466 local terms energy: -106.191163 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 6.709 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -600.803526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859122 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.432881 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -603.104600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.104600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393567 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.042 local terms energy: -164.127146 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -49.126 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -536.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.388612 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.308 local terms energy: -147.905414 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -507.621761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.621761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680226 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.433 local terms energy: -127.304392 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -502.973772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075217 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.144 local terms energy: -138.831578 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -483.082709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.082709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.348510 (E_RNA) where: Base-Base interactions energy: -365.634 where: short stacking energy: -141.304 Base-Backbone interact. energy: -1.709 local terms energy: -123.005072 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -482.105494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.105494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618925 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.085 local terms energy: -137.615804 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -445.882035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.882035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.866884 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -108.030 Base-Backbone interact. energy: 0.006 local terms energy: -121.222683 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -428.704282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.704282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.180179 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.170 local terms energy: -121.135200 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -380.782748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.782748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037884 (E_RNA) where: Base-Base interactions energy: -274.610 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.269 local terms energy: -117.159057 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 11.255 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -600.077072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442414 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.001 local terms energy: -162.890229 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.827 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -599.636085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785493 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.000 local terms energy: -164.630342 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -52.455 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -547.005633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.005633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780438 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.004 local terms energy: -149.680763 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -510.116000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.116000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930769 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.474 local terms energy: -140.752969 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 7.815 (S_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: 39 Temperature: 1.100000 Total energy: -496.173340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802695 (E_RNA) where: Base-Base interactions energy: -362.496 where: short stacking energy: -128.008 Base-Backbone interact. energy: 0.236 local terms energy: -134.542720 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -34.650 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -492.928161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326021 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -128.961 Base-Backbone interact. energy: -1.900 local terms energy: -140.111329 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 13.398 (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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -459.649184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.649184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420652 (E_RNA) where: Base-Base interactions energy: -344.080 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.570 local terms energy: -122.770872 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 7.771 (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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -441.219443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.728582 (E_RNA) where: Base-Base interactions energy: -322.061 where: short stacking energy: -114.336 Base-Backbone interact. energy: 2.087 local terms energy: -126.754553 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 5.509 (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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -412.870922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.870922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.214527 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -107.103 Base-Backbone interact. energy: 6.206 local terms energy: -109.620112 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -1.343 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -390.567979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.567979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593245 (E_RNA) where: Base-Base interactions energy: -293.605 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.661 local terms energy: -103.327357 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -593.828955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995599 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.721 local terms energy: -171.595834 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.128 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: 40 Temperature: 0.950000 Total energy: -592.843177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.843177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925368 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.006 local terms energy: -161.360469 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.431 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -550.695161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468385 (E_RNA) where: Base-Base interactions energy: -390.057 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.438 local terms energy: -163.972993 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -502.888468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.888468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930554 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.767 local terms energy: -132.413020 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -513.722099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.722099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195521 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -137.504 Base-Backbone interact. energy: -1.450 local terms energy: -145.069918 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 5.473 (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: 40 Temperature: 1.150000 Total energy: -490.242101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342108 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.355 local terms energy: -130.831010 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -470.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837077 (E_RNA) where: Base-Base interactions energy: -347.090 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.460 local terms energy: -131.286927 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -462.782570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.782570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.559688 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.213 local terms energy: -119.504880 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -400.257905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.257905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.119523 (E_RNA) where: Base-Base interactions energy: -299.667 where: short stacking energy: -113.497 Base-Backbone interact. energy: 0.462 local terms energy: -109.914110 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -355.871051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.151217 (E_RNA) where: Base-Base interactions energy: -261.213 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.466 local terms energy: -108.472084 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 14.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -599.029815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640078 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.004 local terms energy: -164.690043 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -601.673181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359792 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.002 local terms energy: -168.144295 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -544.394501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.744908 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.070 local terms energy: -146.305560 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -517.787767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.787767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481878 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -141.602 Base-Backbone interact. energy: -2.951 local terms energy: -146.360060 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 11.694 (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: 41 Temperature: 1.100000 Total energy: -505.891897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.891897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.261172 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -129.112 Base-Backbone interact. energy: 0.271 local terms energy: -137.314386 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -501.914640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.520045 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -131.933 Base-Backbone interact. energy: 1.015 local terms energy: -141.548940 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -448.777942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.777942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576620 (E_RNA) where: Base-Base interactions energy: -336.374 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.611 local terms energy: -123.591516 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 11.799 (S_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: 41 Temperature: 1.250000 Total energy: -478.328878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.328878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.295305 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -131.601 Base-Backbone interact. energy: 5.773 local terms energy: -128.592536 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -38.914 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -405.810769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.810769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591572 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -109.699 Base-Backbone interact. energy: 3.706 local terms energy: -116.585752 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -387.417392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.417392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.204918 (E_RNA) where: Base-Base interactions energy: -294.006 where: short stacking energy: -103.942 Base-Backbone interact. energy: 4.558 local terms energy: -108.757123 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 10.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -597.571116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180938 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.042 local terms energy: -161.545337 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -594.854216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537735 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.001 local terms energy: -162.800120 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.456 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -549.165847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.165847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490827 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.007 local terms energy: -145.940130 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -518.892525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709103 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -134.528 Base-Backbone interact. energy: -1.014 local terms energy: -146.134461 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -40.284 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -501.322684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.673846 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -139.325 Base-Backbone interact. energy: 0.745 local terms energy: -134.838263 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 6.351 (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: 42 Temperature: 1.150000 Total energy: -487.424477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275500 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -126.612 Base-Backbone interact. energy: -0.001 local terms energy: -126.671334 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.082550 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -137.177 Base-Backbone interact. energy: 2.818 local terms energy: -138.122645 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.197 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -454.441283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.441283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.920284 (E_RNA) where: Base-Base interactions energy: -338.789 where: short stacking energy: -119.381 Base-Backbone interact. energy: 0.097 local terms energy: -125.228087 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -383.515392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.515392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.794875 (E_RNA) where: Base-Base interactions energy: -285.050 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.553 local terms energy: -108.192013 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 10.279 (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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -365.976735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.976735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073531 (E_RNA) where: Base-Base interactions energy: -272.929 where: short stacking energy: -106.010 Base-Backbone interact. energy: -1.245 local terms energy: -104.343208 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -588.151127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248399 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.575 local terms energy: -157.190494 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -48.327 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -597.217214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605794 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.349630 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -543.967516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.967516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550685 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.309 local terms energy: -141.156466 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -523.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846402 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.156 local terms energy: -123.571520 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -39.143 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -524.298527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262774 (E_RNA) where: Base-Base interactions energy: -380.242 where: short stacking energy: -141.264 Base-Backbone interact. energy: 0.006 local terms energy: -147.027367 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -36.897 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -493.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.878416 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.523 local terms energy: -135.444137 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -488.832400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.049884 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.415 local terms energy: -125.888801 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -409.156436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.156436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182779 (E_RNA) where: Base-Base interactions energy: -309.010 where: short stacking energy: -112.610 Base-Backbone interact. energy: 0.486 local terms energy: -107.659142 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -436.965577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.965577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.135411 (E_RNA) where: Base-Base interactions energy: -330.872 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.249 local terms energy: -113.013988 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -390.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.943143 (E_RNA) where: Base-Base interactions energy: -293.395 where: short stacking energy: -101.896 Base-Backbone interact. energy: 5.517 local terms energy: -108.065073 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -595.722761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046105 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.122 local terms energy: -163.178922 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.428 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: 44 Temperature: 0.950000 Total energy: -586.894432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391403 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.002 local terms energy: -153.702503 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -552.805264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133901 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.004 local terms energy: -153.036412 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.316 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -525.753325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.753325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.320341 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -147.313 Base-Backbone interact. energy: 0.204 local terms energy: -129.279791 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -500.831367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154559 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.202 local terms energy: -132.602857 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -41.374 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -493.638967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.638967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.172352 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.488 local terms energy: -142.760594 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -429.906426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.906426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.230007 (E_RNA) where: Base-Base interactions energy: -320.356 where: short stacking energy: -110.669 Base-Backbone interact. energy: 5.436 local terms energy: -124.310138 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -476.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.227361 (E_RNA) where: Base-Base interactions energy: -349.119 where: short stacking energy: -126.437 Base-Backbone interact. energy: 1.110 local terms energy: -132.219071 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -429.569734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.569734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.829114 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.474 local terms energy: -111.123771 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -370.763783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.901455 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -89.048 Base-Backbone interact. energy: 0.163 local terms energy: -110.583018 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -595.088978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491811 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.043 local terms energy: -159.480355 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -580.924776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299896 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.283 local terms energy: -149.600269 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -547.218278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654066 (E_RNA) where: Base-Base interactions energy: -393.427 where: short stacking energy: -158.121 Base-Backbone interact. energy: 0.461 local terms energy: -159.687709 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -509.335276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.940132 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -139.833 Base-Backbone interact. energy: 0.037 local terms energy: -136.698776 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.130400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.130400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961756 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -141.860 Base-Backbone interact. energy: 2.091 local terms energy: -138.404218 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -37.283 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -484.822489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.822489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.540637 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -130.012 Base-Backbone interact. energy: 0.774 local terms energy: -129.101490 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -428.306571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.306571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.749150 (E_RNA) where: Base-Base interactions energy: -331.466 where: short stacking energy: -114.090 Base-Backbone interact. energy: 0.087 local terms energy: -108.370586 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -499.233580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.021632 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.363 local terms energy: -128.408230 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -427.460281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.460281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.912547 (E_RNA) where: Base-Base interactions energy: -327.254 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.318 local terms energy: -105.341228 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -381.774433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.977535 (E_RNA) where: Base-Base interactions energy: -286.010 where: short stacking energy: -90.515 Base-Backbone interact. energy: -1.634 local terms energy: -100.334013 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -595.432273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498518 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.002 local terms energy: -168.301523 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -592.255379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674382 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.001 local terms energy: -169.268525 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -552.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429805 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.001 local terms energy: -149.883804 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -45.387 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -524.359218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.359218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598360 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -139.698 Base-Backbone interact. energy: 0.161 local terms energy: -140.224329 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -516.820584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.820584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104709 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -140.470 Base-Backbone interact. energy: 0.044 local terms energy: -131.772545 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -496.509998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.509998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.991911 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -133.087 Base-Backbone interact. energy: 1.371 local terms energy: -131.672026 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.378648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.692936 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.039 local terms energy: -131.852166 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -36.185 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -405.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.245096 (E_RNA) where: Base-Base interactions energy: -295.300 where: short stacking energy: -106.215 Base-Backbone interact. energy: 0.498 local terms energy: -123.443251 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 12.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -444.373771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.373771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.606128 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.472 local terms energy: -125.145251 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 12.232 (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: 46 Temperature: 1.350000 Total energy: -381.953863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.953863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110895 (E_RNA) where: Base-Base interactions energy: -279.386 where: short stacking energy: -108.182 Base-Backbone interact. energy: -0.649 local terms energy: -112.118626 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -596.234649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418534 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.336 local terms energy: -162.968791 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -589.706356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903659 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.000 local terms energy: -157.271941 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -561.211430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.211430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076490 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -150.260 Base-Backbone interact. energy: 0.782 local terms energy: -153.140086 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -42.880 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -529.804195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784744 (E_RNA) where: Base-Base interactions energy: -393.524 where: short stacking energy: -138.170 Base-Backbone interact. energy: 1.242 local terms energy: -140.502304 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.981 (S_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: 47 Temperature: 1.100000 Total energy: -523.735699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.735699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733473 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.496 local terms energy: -139.200276 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -496.439163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.439163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.690216 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -125.923 Base-Backbone interact. energy: 2.063 local terms energy: -135.899988 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -510.470409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.861274 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -142.177 Base-Backbone interact. energy: 0.115 local terms energy: -132.212086 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -444.722846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.722846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.238095 (E_RNA) where: Base-Base interactions energy: -330.365 where: short stacking energy: -125.681 Base-Backbone interact. energy: -1.074 local terms energy: -120.798288 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 7.515 (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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -426.266078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.102684 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -111.604 Base-Backbone interact. energy: 3.770 local terms energy: -120.054798 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 15.837 (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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -391.078390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.078390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.485799 (E_RNA) where: Base-Base interactions energy: -295.135 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.238 local terms energy: -106.113161 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 10.407 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -600.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334924 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.486 local terms energy: -170.034066 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.762 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -591.112761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153257 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.043 local terms energy: -158.639951 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -541.617867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380282 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.220 local terms energy: -136.686011 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -552.465389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956318 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -149.745 Base-Backbone interact. energy: 2.512 local terms energy: -143.406431 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -506.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.513568 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -136.559 Base-Backbone interact. energy: 0.994 local terms energy: -130.911613 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -515.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.989351 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.704 local terms energy: -133.807788 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -505.486344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.486344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.873608 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.317 local terms energy: -133.255506 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 2.387 (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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -461.536067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.536067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.086646 (E_RNA) where: Base-Base interactions energy: -346.054 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.589 local terms energy: -124.958066 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -390.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.870882 (E_RNA) where: Base-Base interactions energy: -285.034 where: short stacking energy: -102.329 Base-Backbone interact. energy: 0.473 local terms energy: -110.309893 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -378.618755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.618755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.756877 (E_RNA) where: Base-Base interactions energy: -286.603 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.809 local terms energy: -100.344976 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -602.136688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271148 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -166.964521 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -595.522660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.522660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730389 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.006 local terms energy: -162.344091 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.607 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -535.589903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.589903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698217 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.589 local terms energy: -147.721494 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -42.313 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -559.177886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451578 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.011 local terms energy: -143.610504 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -42.779 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -513.405176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.524670 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -137.835 Base-Backbone interact. energy: -1.403 local terms energy: -131.470096 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -505.693617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.693617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.600246 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.795 local terms energy: -142.263103 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -496.621341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.621341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038965 (E_RNA) where: Base-Base interactions energy: -368.072 where: short stacking energy: -137.838 Base-Backbone interact. energy: 1.723 local terms energy: -131.689966 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -457.939553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.939553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637969 (E_RNA) where: Base-Base interactions energy: -341.506 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.423 local terms energy: -121.708704 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 5.698 (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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -408.024727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.024727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.294234 (E_RNA) where: Base-Base interactions energy: -303.380 where: short stacking energy: -109.971 Base-Backbone interact. energy: 0.444 local terms energy: -120.358513 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 15.270 (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: 49 Temperature: 1.350000 Total energy: -383.573071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.573071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.545612 (E_RNA) where: Base-Base interactions energy: -284.575 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.225 local terms energy: -107.745579 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.066218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207899 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.000 local terms energy: -164.746084 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -588.480691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486402 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.000 local terms energy: -162.114370 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -566.535437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405026 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -160.792 Base-Backbone interact. energy: 0.033 local terms energy: -152.524904 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -529.635264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679787 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -146.347 Base-Backbone interact. energy: 0.973 local terms energy: -128.694179 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -543.089273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.089273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.471262 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.332 local terms energy: -143.938012 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -495.882940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259555 (E_RNA) where: Base-Base interactions energy: -379.593 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.441 local terms energy: -116.225329 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -35.892 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -513.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.816549 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.340 local terms energy: -120.264019 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -472.929757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.929757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.394195 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -131.611 Base-Backbone interact. energy: 1.690 local terms energy: -120.790918 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 9.464 (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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -390.798878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.798878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.681212 (E_RNA) where: Base-Base interactions energy: -302.549 where: short stacking energy: -113.350 Base-Backbone interact. energy: 5.521 local terms energy: -105.653593 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 11.882 (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: 50 Temperature: 1.350000 Total energy: -364.759869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.759869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018437 (E_RNA) where: Base-Base interactions energy: -291.649 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.321 local terms energy: -84.047938 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -602.838114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958127 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.004 local terms energy: -166.940735 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.221 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: 51 Temperature: 0.950000 Total energy: -597.368696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475436 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.001 local terms energy: -163.607575 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -567.794058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491069 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.372600 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.060 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -564.250236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352781 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.765 local terms energy: -151.336592 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -538.390795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.390795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936140 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.239 local terms energy: -142.829847 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -502.742855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.742855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.354039 (E_RNA) where: Base-Base interactions energy: -371.830 where: short stacking energy: -135.786 Base-Backbone interact. energy: 0.686 local terms energy: -132.210553 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.748207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.748207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.482889 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.235 local terms energy: -141.625736 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -484.668232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525345 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -134.659 Base-Backbone interact. energy: 3.694 local terms energy: -132.717055 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 4.857 (S_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: 51 Temperature: 1.300000 Total energy: -345.559434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.559434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.259490 (E_RNA) where: Base-Base interactions energy: -256.482 where: short stacking energy: -97.311 Base-Backbone interact. energy: 4.876 local terms energy: -110.653534 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 16.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -372.232708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.232708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.323953 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.375 local terms energy: -117.010066 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 13.091 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -603.097531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321008 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.004 local terms energy: -167.993589 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -586.301401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658087 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.219 local terms energy: -159.173085 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -576.962320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323035 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.001 local terms energy: -152.969007 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -556.841551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374832 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.157 local terms energy: -144.460221 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -511.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064567 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.798 local terms energy: -144.850839 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -495.533663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405547 (E_RNA) where: Base-Base interactions energy: -368.666 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.382 local terms energy: -131.357321 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -36.890 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -489.312252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626472 (E_RNA) where: Base-Base interactions energy: -371.858 where: short stacking energy: -139.944 Base-Backbone interact. energy: 0.160 local terms energy: -125.928949 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 8.314 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -498.105962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112262 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -132.388 Base-Backbone interact. energy: 0.137 local terms energy: -133.114277 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 6.006 (S_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: 52 Temperature: 1.300000 Total energy: -393.565362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.565362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.210170 (E_RNA) where: Base-Base interactions energy: -307.482 where: short stacking energy: -99.942 Base-Backbone interact. energy: 10.380 local terms energy: -99.108201 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -389.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744438 (E_RNA) where: Base-Base interactions energy: -298.227 where: short stacking energy: -105.697 Base-Backbone interact. energy: -0.613 local terms energy: -106.903862 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 16.516 (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: 53 Temperature: 0.900000 Total energy: -598.157889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208651 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.007 local terms energy: -159.906614 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.409 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: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -591.880923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444916 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.001 local terms energy: -162.946687 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -585.356563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648816 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.002 local terms energy: -159.283342 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.441 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -560.641357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874538 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.659 local terms energy: -155.288455 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -506.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772448 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -141.100 Base-Backbone interact. energy: 2.227 local terms energy: -143.418384 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -511.668765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.668765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795983 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.348 local terms energy: -135.160501 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -492.985288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487092 (E_RNA) where: Base-Base interactions energy: -376.359 where: short stacking energy: -130.346 Base-Backbone interact. energy: 1.157 local terms energy: -119.285498 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -492.727919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231577 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -136.227 Base-Backbone interact. energy: -1.020 local terms energy: -132.681013 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -405.379869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.379869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.346288 (E_RNA) where: Base-Base interactions energy: -303.181 where: short stacking energy: -105.409 Base-Backbone interact. energy: 0.207 local terms energy: -107.624196 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -400.647943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.647943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.906354 (E_RNA) where: Base-Base interactions energy: -281.881 where: short stacking energy: -108.392 Base-Backbone interact. energy: -1.555 local terms energy: -128.469862 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 11.258 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.332965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.332965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810811 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.005 local terms energy: -169.907925 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -594.339723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601559 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.045 local terms energy: -160.610734 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.236 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: 54 Temperature: 1.000000 Total energy: -592.997896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.997896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555153 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.156 local terms energy: -167.001753 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -563.631849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393031 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.556 local terms energy: -152.580123 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -43.479 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -502.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.043591 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.939 local terms energy: -134.162144 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 6.852 (S_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: 54 Temperature: 1.150000 Total energy: -518.592560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.592560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076424 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -142.495 Base-Backbone interact. energy: 1.683 local terms energy: -146.432608 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -519.260010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068940 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -145.233 Base-Backbone interact. energy: 5.991 local terms energy: -134.761176 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -472.875797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.875797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.683206 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.844 local terms energy: -113.868271 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -38.146 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -441.921466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.921466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.106776 (E_RNA) where: Base-Base interactions energy: -332.580 where: short stacking energy: -116.143 Base-Backbone interact. energy: 0.605 local terms energy: -116.131627 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 6.185 (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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -362.746258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.746258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.647052 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.501 local terms energy: -100.570644 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -598.722475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216633 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.009 local terms energy: -160.876327 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -594.301760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579812 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -165.148 Base-Backbone interact. energy: 0.493 local terms energy: -162.891839 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.282384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703506 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.576 local terms energy: -161.242959 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -556.945318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906718 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.845 local terms energy: -146.173252 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -508.696652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220127 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.660 local terms energy: -142.436277 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -512.805424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869136 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.629 local terms energy: -136.995847 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -518.170081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.170081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.738649 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -142.683 Base-Backbone interact. energy: 3.335 local terms energy: -142.307621 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -486.603191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.603191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030939 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -128.239 Base-Backbone interact. energy: -1.108 local terms energy: -135.162854 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -441.851079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.090658 (E_RNA) where: Base-Base interactions energy: -326.658 where: short stacking energy: -105.103 Base-Backbone interact. energy: -0.629 local terms energy: -123.804004 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -394.609198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.759435 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -104.182 Base-Backbone interact. energy: 0.163 local terms energy: -96.623159 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -590.944607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254851 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.010 local terms energy: -155.428722 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -585.039048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341598 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.005 local terms energy: -160.648166 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.046 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: 56 Temperature: 1.000000 Total energy: -587.071933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432868 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.114 local terms energy: -161.695386 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -552.986372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677994 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.154 local terms energy: -160.833854 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -525.099703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366841 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.653 local terms energy: -134.452483 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -489.971792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.044881 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -138.072 Base-Backbone interact. energy: -1.614 local terms energy: -130.271924 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -507.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.943244 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.019 local terms energy: -132.973501 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -518.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030250 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.770 local terms energy: -139.002606 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -426.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263317 (E_RNA) where: Base-Base interactions energy: -310.349 where: short stacking energy: -120.830 Base-Backbone interact. energy: -1.084 local terms energy: -128.829769 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 13.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -381.246207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.246207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.926468 (E_RNA) where: Base-Base interactions energy: -290.299 where: short stacking energy: -98.860 Base-Backbone interact. energy: 6.782 local terms energy: -104.569107 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -594.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143191 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.002 local terms energy: -161.525426 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -589.935284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529941 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.123 local terms energy: -166.746863 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -583.458206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003461 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.006 local terms energy: -157.099591 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -536.982987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422404 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.942 local terms energy: -143.049476 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -541.945437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330039 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.591 local terms energy: -145.520125 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -499.514807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.514807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671137 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -134.464 Base-Backbone interact. energy: -1.322 local terms energy: -133.089549 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -476.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.972468 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -138.622 Base-Backbone interact. energy: -1.222 local terms energy: -123.568828 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -498.688970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.688970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.430322 (E_RNA) where: Base-Base interactions energy: -366.580 where: short stacking energy: -134.737 Base-Backbone interact. energy: -1.355 local terms energy: -134.495660 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -418.456344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.456344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.489683 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -104.607 Base-Backbone interact. energy: 1.661 local terms energy: -124.585761 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -373.644519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934292 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -87.179 Base-Backbone interact. energy: 1.575 local terms energy: -116.223550 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -599.878135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174065 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.008 local terms energy: -164.614693 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -580.645371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004892 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.877562 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -585.013237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184224 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.004 local terms energy: -164.318653 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -547.243795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.243795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654410 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.848 local terms energy: -144.874166 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -518.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.186084 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.496 local terms energy: -138.931629 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -538.840155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165272 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.414 local terms energy: -138.341423 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.601 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: 58 Temperature: 1.200000 Total energy: -495.308720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.987291 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -132.760 Base-Backbone interact. energy: -1.087 local terms energy: -131.271800 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -514.314627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.314627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.039914 (E_RNA) where: Base-Base interactions energy: -392.355 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.339 local terms energy: -126.362320 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -411.695128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.695128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.076357 (E_RNA) where: Base-Base interactions energy: -321.941 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.012 local terms energy: -96.122707 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -365.531552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.531552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.088091 (E_RNA) where: Base-Base interactions energy: -265.811 where: short stacking energy: -100.370 Base-Backbone interact. energy: 1.961 local terms energy: -112.237457 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 10.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.978722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142873 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.013 local terms energy: -159.386736 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -592.091201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244599 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.002 local terms energy: -162.712342 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.308 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -574.154401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806833 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.018 local terms energy: -153.198062 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -529.087192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456242 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.421 local terms energy: -141.648305 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -37.600 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -536.685445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.685445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806622 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.033 local terms energy: -148.449291 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -41.649 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.146293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.146293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580578 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.015 local terms energy: -143.874827 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -42.390 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -474.042617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.838592 (E_RNA) where: Base-Base interactions energy: -353.776 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.803 local terms energy: -126.258966 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -499.205803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.205803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.185166 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -135.120 Base-Backbone interact. energy: -2.073 local terms energy: -133.833534 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -39.271 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -425.280644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.280644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.321089 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -99.353 Base-Backbone interact. energy: 0.010 local terms energy: -123.749151 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 6.040 (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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -398.232722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.232722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.545291 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -102.539 Base-Backbone interact. energy: 1.116 local terms energy: -108.513356 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -596.662938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992461 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.042 local terms energy: -160.267713 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -587.793964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041241 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.000 local terms energy: -161.632573 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.251 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -531.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442834 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -146.960 Base-Backbone interact. energy: 2.678 local terms energy: -140.259704 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -572.639196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204134 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.008 local terms energy: -146.623719 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.565 (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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.646687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.858606 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -149.670 Base-Backbone interact. energy: 2.742 local terms energy: -141.309595 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -537.281713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.281713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458871 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.018 local terms energy: -132.093186 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -45.726 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -511.796707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.796707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872504 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -142.902 Base-Backbone interact. energy: 0.154 local terms energy: -136.183343 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -489.702224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.702224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467401 (E_RNA) where: Base-Base interactions energy: -368.998 where: short stacking energy: -137.325 Base-Backbone interact. energy: 2.228 local terms energy: -128.697583 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -405.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.700147 (E_RNA) where: Base-Base interactions energy: -296.227 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.139 local terms energy: -116.334274 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -27.123 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -379.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824479 (E_RNA) where: Base-Base interactions energy: -288.879 where: short stacking energy: -104.991 Base-Backbone interact. energy: 0.291 local terms energy: -104.236611 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 13.265 (S_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: -596.977697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920380 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.672 local terms energy: -160.601915 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -600.650400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.650400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.810121 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.000 local terms energy: -170.384757 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -52.100 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -541.880518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.797905 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.384 local terms energy: -137.969113 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.097067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834573 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -151.887 Base-Backbone interact. energy: 5.782 local terms energy: -144.018631 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -43.027 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -562.808244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217473 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.587 local terms energy: -148.549142 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -545.210188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.176985 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.035 local terms energy: -140.847441 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -511.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442357 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.538 local terms energy: -136.674146 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -482.287524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.287524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.536104 (E_RNA) where: Base-Base interactions energy: -355.746 where: short stacking energy: -137.943 Base-Backbone interact. energy: -2.042 local terms energy: -131.747966 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -423.147685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.147685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.489568 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -105.362 Base-Backbone interact. energy: -0.427 local terms energy: -113.874415 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 5.342 (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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -385.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.615617 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -101.246 Base-Backbone interact. energy: 2.189 local terms energy: -104.814827 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 7.022 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.922851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.401975 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.157 local terms energy: -169.296886 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -50.793 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -593.187545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646525 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.126 local terms energy: -163.767672 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -547.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.797458 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -155.412 Base-Backbone interact. energy: 0.481 local terms energy: -149.439380 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -546.731725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161722 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -147.569 Base-Backbone interact. energy: 2.233 local terms energy: -148.185207 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -38.937 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -548.839631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762949 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.081 local terms energy: -139.055414 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -42.949 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -556.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.253114 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.048 local terms energy: -149.406387 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -498.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424962 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -139.132 Base-Backbone interact. energy: -0.694 local terms energy: -131.896524 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -39.417 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -508.348944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.348944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072187 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.795 local terms energy: -134.611279 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 2.723 (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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -398.759168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.759168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.124314 (E_RNA) where: Base-Base interactions energy: -295.146 where: short stacking energy: -106.392 Base-Backbone interact. energy: 0.294 local terms energy: -111.272593 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -408.134642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.134642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.961870 (E_RNA) where: Base-Base interactions energy: -309.762 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.489 local terms energy: -103.711093 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -607.657077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980155 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.002 local terms energy: -172.232877 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -593.048932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117438 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.041 local terms energy: -159.696196 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -557.057930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646732 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.761 local terms energy: -147.716689 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -41.106 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -557.157784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378772 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.017 local terms energy: -146.971516 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -530.700658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602236 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -148.445 Base-Backbone interact. energy: 3.251 local terms energy: -127.181309 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -36.849 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -506.328389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.328389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290015 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.660 local terms energy: -139.802880 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -549.974249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907795 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.149881 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -506.060173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.060173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079631 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -134.441 Base-Backbone interact. energy: 0.313 local terms energy: -141.034976 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -35.674 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -400.912114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.912114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.027138 (E_RNA) where: Base-Base interactions energy: -291.596 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.956 local terms energy: -116.475455 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -383.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.280282 (E_RNA) where: Base-Base interactions energy: -306.496 where: short stacking energy: -102.533 Base-Backbone interact. energy: 0.523 local terms energy: -87.308075 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -599.484846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913916 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.007 local terms energy: -168.074278 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -587.537622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085372 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.000 local terms energy: -158.909070 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.695 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -562.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025441 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.067 local terms energy: -148.262180 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -47.184 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -540.582499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.582499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260052 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -149.633 Base-Backbone interact. energy: 1.860 local terms energy: -135.755889 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.495 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -521.840970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.840970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619770 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.061 local terms energy: -143.862748 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 4.779 (S_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: -497.320111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679948 (E_RNA) where: Base-Base interactions energy: -369.288 where: short stacking energy: -145.716 Base-Backbone interact. energy: 0.831 local terms energy: -134.223345 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 5.360 (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: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -545.658687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.072265 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.005 local terms energy: -138.492822 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -474.491436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.491436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.401605 (E_RNA) where: Base-Base interactions energy: -359.298 where: short stacking energy: -128.215 Base-Backbone interact. energy: 0.133 local terms energy: -120.236948 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -412.685480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.685480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.512214 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -110.753 Base-Backbone interact. energy: 1.201 local terms energy: -114.572843 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -383.797617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.797617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.150676 (E_RNA) where: Base-Base interactions energy: -277.256 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.067 local terms energy: -115.827594 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -597.509224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.509224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985889 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.001 local terms energy: -161.957204 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -594.180578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675670 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.045 local terms energy: -167.493916 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.704 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -572.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760740 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.004 local terms energy: -155.501989 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -534.502050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570308 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -148.473 Base-Backbone interact. energy: 0.281 local terms energy: -139.363997 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -519.159151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602947 (E_RNA) where: Base-Base interactions energy: -390.016 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.164 local terms energy: -130.423108 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -569.571880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857558 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.000 local terms energy: -155.145659 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -492.770392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900433 (E_RNA) where: Base-Base interactions energy: -376.158 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.690 local terms energy: -117.052013 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -40.785 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -409.944514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.944514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.896577 (E_RNA) where: Base-Base interactions energy: -315.458 where: short stacking energy: -113.452 Base-Backbone interact. energy: 5.888 local terms energy: -104.326693 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -488.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.714240 (E_RNA) where: Base-Base interactions energy: -356.573 where: short stacking energy: -127.825 Base-Backbone interact. energy: 1.978 local terms energy: -136.119095 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -398.421712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.421712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.817836 (E_RNA) where: Base-Base interactions energy: -286.962 where: short stacking energy: -107.939 Base-Backbone interact. energy: 1.222 local terms energy: -125.077763 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -606.498311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972353 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.000 local terms energy: -171.271669 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.638 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -595.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442956 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.000 local terms energy: -159.859850 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -561.062747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494646 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.009 local terms energy: -148.003348 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.515556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.001687 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -149.080 Base-Backbone interact. energy: 0.711 local terms energy: -137.605073 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -566.097492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263212 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.240 local terms energy: -140.200120 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -528.586815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.067580 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.267 local terms energy: -143.388817 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 3.481 (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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -503.420376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007203 (E_RNA) where: Base-Base interactions energy: -371.381 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.352 local terms energy: -138.273986 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.949 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -432.982789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.982789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.424206 (E_RNA) where: Base-Base interactions energy: -325.375 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.696 local terms energy: -110.352798 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -492.927416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.927416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019383 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.564 local terms energy: -126.591928 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -393.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.256973 (E_RNA) where: Base-Base interactions energy: -285.384 where: short stacking energy: -101.246 Base-Backbone interact. energy: -0.207 local terms energy: -113.665739 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -595.957375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227014 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.005 local terms energy: -162.875621 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -598.355920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680648 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.042 local terms energy: -160.592990 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -558.625485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188846 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.024 local terms energy: -153.838372 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.405580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568657 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.003 local terms energy: -141.622577 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -538.615128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.010885 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -149.595 Base-Backbone interact. energy: 1.274 local terms energy: -137.548221 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -524.044572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.233723 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.326 local terms energy: -143.620168 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -500.151311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.151311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873092 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -143.900 Base-Backbone interact. energy: 0.032 local terms energy: -121.903968 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -486.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659846 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -137.346 Base-Backbone interact. energy: 1.173 local terms energy: -123.765589 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -421.992143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975960 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -106.849 Base-Backbone interact. energy: 0.661 local terms energy: -111.787444 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -404.574189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.574189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.750042 (E_RNA) where: Base-Base interactions energy: -301.255 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.261 local terms energy: -114.234201 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 11.176 (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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -596.348429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983019 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.000 local terms energy: -165.110244 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.999 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.277986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430755 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.002 local terms energy: -168.984092 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.991 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -564.433507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.433507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813900 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.241 local terms energy: -153.670938 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -562.265614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816596 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.152 local terms energy: -149.398337 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -528.369956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444514 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -147.281 Base-Backbone interact. energy: 1.042 local terms energy: -136.119352 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -39.689 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -511.805534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.805534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741962 (E_RNA) where: Base-Base interactions energy: -375.629 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.757 local terms energy: -136.356654 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -508.664843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.879936 (E_RNA) where: Base-Base interactions energy: -385.264 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.786 local terms energy: -126.830041 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -482.158975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.158975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.691315 (E_RNA) where: Base-Base interactions energy: -375.530 where: short stacking energy: -137.542 Base-Backbone interact. energy: 0.269 local terms energy: -119.204403 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -406.865348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.865348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702197 (E_RNA) where: Base-Base interactions energy: -311.331 where: short stacking energy: -109.932 Base-Backbone interact. energy: -1.278 local terms energy: -102.093384 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -21.725 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -368.212699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.212699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772499 (E_RNA) where: Base-Base interactions energy: -283.173 where: short stacking energy: -89.580 Base-Backbone interact. energy: -0.466 local terms energy: -95.133280 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -598.396042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430399 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.003 local terms energy: -166.085420 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -49.578 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -591.869959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.869959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344472 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.000 local terms energy: -162.966043 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -49.903 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -570.046771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437336 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.413 local terms energy: -150.560788 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -536.040951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.040951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438319 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -148.634 Base-Backbone interact. energy: 1.735 local terms energy: -142.668361 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.511 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -560.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661793 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.294 local terms energy: -153.546452 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.651 (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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -521.380027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.759251 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.783 local terms energy: -141.673380 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -495.368736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.324305 (E_RNA) where: Base-Base interactions energy: -368.427 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.991 local terms energy: -128.906359 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 2.956 (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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -473.487956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.487956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.228718 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.301 local terms energy: -116.024051 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 7.741 (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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -402.401292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.401292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.831459 (E_RNA) where: Base-Base interactions energy: -291.658 where: short stacking energy: -101.066 Base-Backbone interact. energy: -1.288 local terms energy: -118.885209 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -362.991981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.991981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605758 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -100.269 Base-Backbone interact. energy: -1.032 local terms energy: -95.582753 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -602.516124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738364 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.126 local terms energy: -173.969584 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.560989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874889 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.124 local terms energy: -158.687455 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.121 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -570.502161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721064 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.163 local terms energy: -145.570468 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.166 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -544.475520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107180 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -151.597 Base-Backbone interact. energy: 1.910 local terms energy: -138.148377 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -42.622 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -544.688952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468659 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -145.625 Base-Backbone interact. energy: 1.814 local terms energy: -138.930956 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -560.518300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861380 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.002 local terms energy: -145.124279 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.334 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: 70 Temperature: 1.200000 Total energy: -510.795131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.795131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214083 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.793 local terms energy: -138.002219 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 5.419 (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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -500.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075819 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.938 local terms energy: -125.634008 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -403.585727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.585727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.839442 (E_RNA) where: Base-Base interactions energy: -289.405 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.699 local terms energy: -120.735397 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -395.255257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.255257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.102782 (E_RNA) where: Base-Base interactions energy: -276.885 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.750 local terms energy: -121.467999 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.144526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.144526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546515 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.000 local terms energy: -171.522633 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -595.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181768 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.001 local terms energy: -170.336257 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -575.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738651 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.045 local terms energy: -154.210424 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -551.356275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476375 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.313 local terms energy: -138.991681 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -43.041 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -534.018207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.278128 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -141.975 Base-Backbone interact. energy: 1.232 local terms energy: -152.402827 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -557.595145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952236 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.001 local terms energy: -145.923178 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.423 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -510.165820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.165820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.432304 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -137.291 Base-Backbone interact. energy: -0.250 local terms energy: -143.183576 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -494.823352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.065648 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.074 local terms energy: -125.810542 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -39.198 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -386.573445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504743 (E_RNA) where: Base-Base interactions energy: -294.782 where: short stacking energy: -104.259 Base-Backbone interact. energy: 1.367 local terms energy: -99.090344 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -396.803460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.803460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440513 (E_RNA) where: Base-Base interactions energy: -277.194 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.367 local terms energy: -122.878799 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 3.637 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -601.572984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878765 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -167.216157 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -589.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204765 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.009 local terms energy: -160.289828 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.129811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602344 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.004 local terms energy: -150.659634 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -547.700908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994855 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.638 local terms energy: -145.304885 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -566.184704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502727 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.133 local terms energy: -161.874224 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -532.780228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896109 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -149.147 Base-Backbone interact. energy: 1.835 local terms energy: -139.398423 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -511.979367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.920493 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.427 local terms energy: -137.611664 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -485.026170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.026170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546615 (E_RNA) where: Base-Base interactions energy: -366.712 where: short stacking energy: -137.497 Base-Backbone interact. energy: 1.050 local terms energy: -126.884240 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 7.520 (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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -403.209734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.209734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.262340 (E_RNA) where: Base-Base interactions energy: -303.497 where: short stacking energy: -99.412 Base-Backbone interact. energy: 0.163 local terms energy: -110.927801 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 11.053 (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: 72 Temperature: 1.350000 Total energy: -353.047861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.291033 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.958 local terms energy: -99.927064 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 15.243 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.734228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909230 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.122 local terms energy: -171.944974 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -576.288071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354479 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.003 local terms energy: -151.673921 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -588.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762458 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.000 local terms energy: -167.005250 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.319 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -570.269129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059761 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.003 local terms energy: -155.373327 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -530.851705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220081 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.317 local terms energy: -127.738668 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -515.321653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113946 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.306 local terms energy: -132.416839 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -504.869044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521387 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -133.217 Base-Backbone interact. energy: -1.736 local terms energy: -120.309403 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.668177 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.311 local terms energy: -131.216452 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -399.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.060427 (E_RNA) where: Base-Base interactions energy: -287.993 where: short stacking energy: -88.862 Base-Backbone interact. energy: 0.298 local terms energy: -120.586178 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -381.195631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.195631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518139 (E_RNA) where: Base-Base interactions energy: -284.428 where: short stacking energy: -109.206 Base-Backbone interact. energy: 0.630 local terms energy: -106.720468 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 9.323 (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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -609.134158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768535 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.160 local terms energy: -168.021868 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.972 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -587.724239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146693 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.177 local terms energy: -159.450491 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -582.011327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407739 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.292 local terms energy: -161.750327 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.615355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982649 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.321 local terms energy: -155.640683 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -533.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917051 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -145.560 Base-Backbone interact. energy: 0.120 local terms energy: -135.696286 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -522.726374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.422845 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.778 local terms energy: -122.874611 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -505.993887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612381 (E_RNA) where: Base-Base interactions energy: -374.421 where: short stacking energy: -130.598 Base-Backbone interact. energy: -1.305 local terms energy: -132.886681 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -504.545892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049476 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -139.306 Base-Backbone interact. energy: 2.130 local terms energy: -122.058624 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -377.314510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.105854 (E_RNA) where: Base-Base interactions energy: -279.817 where: short stacking energy: -108.610 Base-Backbone interact. energy: -2.236 local terms energy: -102.052640 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -383.039383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.039383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.850318 (E_RNA) where: Base-Base interactions energy: -292.952 where: short stacking energy: -103.659 Base-Backbone interact. energy: -1.427 local terms energy: -98.471333 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -609.533323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.533323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620672 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.125 local terms energy: -166.398549 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.779 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -593.915431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875837 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.002 local terms energy: -165.406794 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -579.245152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336681 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.329 local terms energy: -152.623888 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -577.799063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387934 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.000 local terms energy: -153.075874 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -538.982045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660543 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -149.900 Base-Backbone interact. energy: 2.263 local terms energy: -142.723881 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -39.831 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -533.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.115025 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.061 local terms energy: -127.282704 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -506.613242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.613242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.956593 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -137.591 Base-Backbone interact. energy: 2.105 local terms energy: -135.314542 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -38.181 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -507.091222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854112 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -130.223 Base-Backbone interact. energy: -1.000 local terms energy: -136.331712 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -394.179951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.179951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.540777 (E_RNA) where: Base-Base interactions energy: -297.987 where: short stacking energy: -101.528 Base-Backbone interact. energy: 1.495 local terms energy: -107.048827 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -393.820146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.820146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.901957 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -104.535 Base-Backbone interact. energy: 1.733 local terms energy: -114.735082 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 11.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -603.205146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511510 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.041 local terms energy: -171.337282 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -591.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393835 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.314760 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -583.353962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769950 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -153.556497 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.156294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429264 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.002 local terms energy: -159.666522 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -549.574578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124366 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.266 local terms energy: -144.896978 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.347 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -529.102853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.102853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712771 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -146.097 Base-Backbone interact. energy: 1.529 local terms energy: -139.284787 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -501.516000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.516000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963165 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.618 local terms energy: -135.316755 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -37.112 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -478.910494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.910494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.775101 (E_RNA) where: Base-Base interactions energy: -363.702 where: short stacking energy: -136.668 Base-Backbone interact. energy: 0.931 local terms energy: -119.003572 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -405.829274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.829274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.967235 (E_RNA) where: Base-Base interactions energy: -302.337 where: short stacking energy: -98.316 Base-Backbone interact. energy: 4.406 local terms energy: -113.036506 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -356.537718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.537718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.628998 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.934 local terms energy: -107.203396 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 15.091 (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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -591.560464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403117 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.000 local terms energy: -159.002606 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -49.835 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.684505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886650 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.006 local terms energy: -163.818620 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.509 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: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -586.907515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047780 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.178 local terms energy: -158.323158 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.140 (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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -560.772866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.456733 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.003 local terms energy: -139.213725 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -49.898 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -569.886785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213402 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.926457 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.399 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -497.480767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.480767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.885764 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.202 local terms energy: -132.650185 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -519.646866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.646866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.681797 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.941 local terms energy: -133.284936 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -476.362198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.439922 (E_RNA) where: Base-Base interactions energy: -356.359 where: short stacking energy: -123.205 Base-Backbone interact. energy: -0.329 local terms energy: -120.751831 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -35.517 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -411.597836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.597836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.427277 (E_RNA) where: Base-Base interactions energy: -321.979 where: short stacking energy: -115.493 Base-Backbone interact. energy: 5.599 local terms energy: -100.047293 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -394.291630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.291630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.943205 (E_RNA) where: Base-Base interactions energy: -288.930 where: short stacking energy: -112.637 Base-Backbone interact. energy: 0.041 local terms energy: -117.054330 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -602.494007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570611 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.010 local terms energy: -170.920445 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -578.774684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912941 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.001 local terms energy: -150.853373 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -578.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110952 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.240832 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.824 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -581.278321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842849 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.000 local terms energy: -148.503373 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -513.506361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.363207 (E_RNA) where: Base-Base interactions energy: -383.408 where: short stacking energy: -142.007 Base-Backbone interact. energy: 0.011 local terms energy: -131.966357 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -561.314269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591189 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.157 local terms energy: -144.264120 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -46.865 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -496.871872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.871872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954461 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -137.292 Base-Backbone interact. energy: 0.203 local terms energy: -128.995784 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -497.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.473462 (E_RNA) where: Base-Base interactions energy: -371.353 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.024 local terms energy: -130.097125 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -421.994613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.994613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.361460 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -109.596 Base-Backbone interact. energy: 0.994 local terms energy: -113.042626 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -427.562347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.562347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.390079 (E_RNA) where: Base-Base interactions energy: -325.017 where: short stacking energy: -114.833 Base-Backbone interact. energy: -1.297 local terms energy: -112.075964 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 10.828 (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: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -603.980738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380411 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.001 local terms energy: -174.813018 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -48.993 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -584.941792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005759 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.004 local terms energy: -156.399057 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -577.308951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821960 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.018 local terms energy: -148.239586 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -574.868852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112533 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.122 local terms energy: -154.690191 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -506.379956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.379956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339467 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.435 local terms energy: -131.858701 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -571.961468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726959 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.003 local terms energy: -158.864620 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -508.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.224088 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -142.262 Base-Backbone interact. energy: 1.498 local terms energy: -125.118377 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.816 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: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -493.003548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.003548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420307 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -133.009 Base-Backbone interact. energy: 1.472 local terms energy: -145.101806 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -425.744262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.744262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.891598 (E_RNA) where: Base-Base interactions energy: -316.558 where: short stacking energy: -112.783 Base-Backbone interact. energy: 1.548 local terms energy: -113.881399 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -427.973200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.973200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.631792 (E_RNA) where: Base-Base interactions energy: -325.225 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.523 local terms energy: -107.883729 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -599.601061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698694 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.410101 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.763 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.437342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994417 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.156 local terms energy: -165.763486 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -575.354766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478227 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.001 local terms energy: -150.140560 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -565.555261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033847 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.021 local terms energy: -144.131693 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.566 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -573.088267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454641 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.291 local terms energy: -156.938803 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.944 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -515.913856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502286 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.429 local terms energy: -135.087030 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -508.693205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243638 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -139.540 Base-Backbone interact. energy: -1.975 local terms energy: -134.231574 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -508.376879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.376879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.338227 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -145.227 Base-Backbone interact. energy: 1.805 local terms energy: -131.248258 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -430.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.705100 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -106.274 Base-Backbone interact. energy: 1.840 local terms energy: -122.524781 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -414.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.097637 (E_RNA) where: Base-Base interactions energy: -315.719 where: short stacking energy: -109.178 Base-Backbone interact. energy: 6.537 local terms energy: -107.915259 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -28.541 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -594.583481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857979 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.000 local terms energy: -166.647272 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.332 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -586.902884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264406 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.136 local terms energy: -154.391394 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.355304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966839 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.003 local terms energy: -157.162279 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -51.732 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -574.212976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537604 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.009 local terms energy: -144.661239 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.707 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -576.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513449 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.609 local terms energy: -154.883279 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -52.302 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -524.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212418 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -138.037 Base-Backbone interact. energy: 0.594 local terms energy: -145.058232 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -37.775 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: 81 Temperature: 1.200000 Total energy: -502.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.704727 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.462 local terms energy: -142.667969 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 5.343 (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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -462.136290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.136290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.985802 (E_RNA) where: Base-Base interactions energy: -342.192 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.390 local terms energy: -126.103011 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -496.127115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469408 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -141.198 Base-Backbone interact. energy: 1.908 local terms energy: -127.490474 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -39.039 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -413.348994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.442018 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -106.071 Base-Backbone interact. energy: 1.645 local terms energy: -114.844415 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -590.887551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177155 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -161.512980 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -591.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327642 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.519757 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.328 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -577.976298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468293 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.013 local terms energy: -161.809196 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -569.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641211 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -155.454370 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -576.142619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440606 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.004 local terms energy: -158.973047 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -529.536006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.536006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894898 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -140.953 Base-Backbone interact. energy: -1.266 local terms energy: -131.181853 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -515.234797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675599 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -140.115 Base-Backbone interact. energy: -1.197 local terms energy: -142.870416 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -460.397550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.352716 (E_RNA) where: Base-Base interactions energy: -342.738 where: short stacking energy: -128.083 Base-Backbone interact. energy: 0.186 local terms energy: -125.800386 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -494.968337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.968337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555668 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -141.493 Base-Backbone interact. energy: 0.801 local terms energy: -122.556342 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -405.059902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.059902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.479246 (E_RNA) where: Base-Base interactions energy: -304.548 where: short stacking energy: -106.810 Base-Backbone interact. energy: 1.417 local terms energy: -112.348579 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -596.117649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365630 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.041 local terms energy: -163.533349 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -593.935406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279572 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.001 local terms energy: -167.874276 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -52.314 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -583.384620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808113 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.196143 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.423 (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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -584.143669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.143669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475449 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.005 local terms energy: -155.034055 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -572.639521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846483 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.005 local terms energy: -151.971034 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.481264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.461464 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.707 local terms energy: -140.013186 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -509.110060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.110060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.245869 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -139.893 Base-Backbone interact. energy: 0.026 local terms energy: -130.506819 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -516.799042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.799042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423007 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -145.212 Base-Backbone interact. energy: 1.757 local terms energy: -129.489009 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -458.530873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.530873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.981641 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -132.332 Base-Backbone interact. energy: 1.574 local terms energy: -117.751420 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -398.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.352526 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -102.600 Base-Backbone interact. energy: 4.782 local terms energy: -98.841519 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.471822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743117 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.000 local terms energy: -165.904707 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -604.795726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.004171 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -169.316396 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -586.715681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045653 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.243 local terms energy: -160.021471 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.640 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -573.861431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231150 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.006 local terms energy: -150.954469 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -48.578 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -512.520665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796536 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -143.996 Base-Backbone interact. energy: 0.677 local terms energy: -135.775361 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -568.134401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.134401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523112 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.022 local terms energy: -154.343736 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.080523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.897817 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.285 local terms energy: -146.419807 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.969625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546530 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -132.128 Base-Backbone interact. energy: 0.136 local terms energy: -139.150491 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -444.455019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.455019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.887397 (E_RNA) where: Base-Base interactions energy: -330.196 where: short stacking energy: -120.337 Base-Backbone interact. energy: 0.840 local terms energy: -122.531611 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 7.432 (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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -401.629182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.629182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.584082 (E_RNA) where: Base-Base interactions energy: -299.252 where: short stacking energy: -106.132 Base-Backbone interact. energy: 2.435 local terms energy: -109.766964 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -602.083234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314374 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.000 local terms energy: -166.960391 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -597.272800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.272800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639088 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -171.286 Base-Backbone interact. energy: 2.175 local terms energy: -168.769303 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.310 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -585.266313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843920 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.001 local terms energy: -162.912944 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -52.504 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -532.171954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.171954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745484 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.642 local terms energy: -126.523759 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.375 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -557.579616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411287 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.218 local terms energy: -150.057958 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -562.202877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228988 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.004 local terms energy: -141.059050 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -478.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.809164 (E_RNA) where: Base-Base interactions energy: -348.755 where: short stacking energy: -124.380 Base-Backbone interact. energy: 1.205 local terms energy: -137.398216 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -489.870699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717987 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -132.465 Base-Backbone interact. energy: 0.327 local terms energy: -134.513147 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -441.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.933088 (E_RNA) where: Base-Base interactions energy: -331.135 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.016 local terms energy: -114.782469 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -390.330350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.330350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.403566 (E_RNA) where: Base-Base interactions energy: -288.374 where: short stacking energy: -93.341 Base-Backbone interact. energy: 0.896 local terms energy: -107.926112 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -604.961936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118429 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.003 local terms energy: -173.232097 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.897384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728051 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.510884 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -583.971703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659372 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.580 local terms energy: -158.977164 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.225 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -536.291262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979730 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -149.386 Base-Backbone interact. energy: 0.808 local terms energy: -139.650332 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.153 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -562.084530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.084530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746118 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.053 local terms energy: -142.571188 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.445 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -553.846545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092549 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.240 local terms energy: -136.847323 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -482.608516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.534303 (E_RNA) where: Base-Base interactions energy: -362.017 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.143 local terms energy: -122.660047 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -496.640477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462857 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -139.830 Base-Backbone interact. energy: -1.199 local terms energy: -120.172271 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -397.113968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.113968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.604092 (E_RNA) where: Base-Base interactions energy: -297.317 where: short stacking energy: -103.823 Base-Backbone interact. energy: 0.880 local terms energy: -106.166761 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -446.044354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765588 (E_RNA) where: Base-Base interactions energy: -329.561 where: short stacking energy: -121.036 Base-Backbone interact. energy: -1.519 local terms energy: -124.685329 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 9.721 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -603.875917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418363 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.006 local terms energy: -172.479763 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321588 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -166.844586 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -594.992416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494467 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.066 local terms energy: -158.083822 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -573.663175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912785 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.007 local terms energy: -149.280521 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -532.252103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679661 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.177 local terms energy: -144.720564 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -565.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058730 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.002 local terms energy: -154.710400 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -512.410796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159429 (E_RNA) where: Base-Base interactions energy: -378.858 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.184 local terms energy: -135.117005 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -489.728840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.728840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593303 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -135.292 Base-Backbone interact. energy: 0.534 local terms energy: -122.717338 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -395.442469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.442469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.372866 (E_RNA) where: Base-Base interactions energy: -297.380 where: short stacking energy: -99.762 Base-Backbone interact. energy: 1.988 local terms energy: -106.980491 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -416.285223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.285223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.728372 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.159 local terms energy: -104.871470 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 8.443 (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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -600.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149422 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.001 local terms energy: -160.026151 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.610054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075235 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.158168 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.336 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -588.139932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434389 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.001 local terms energy: -168.483436 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -576.331105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774420 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -162.351 Base-Backbone interact. energy: 0.614 local terms energy: -159.668038 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.264 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.188912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770639 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -152.370075 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.637 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -511.399415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.646283 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.985 local terms energy: -122.060817 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -496.177073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.177073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521178 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.342 local terms energy: -117.397246 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -504.635979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.677656 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.237 local terms energy: -133.580463 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -404.279429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.095343 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.974 local terms energy: -115.874479 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -413.963876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.963876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.782753 (E_RNA) where: Base-Base interactions energy: -314.597 where: short stacking energy: -120.326 Base-Backbone interact. energy: 0.959 local terms energy: -116.144409 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 15.819 (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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -599.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090349 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.002 local terms energy: -164.593106 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.015 (S_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: 89 Temperature: 0.950000 Total energy: -589.989472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.479001 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.280 local terms energy: -160.111606 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -588.316781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.403304 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.001 local terms energy: -158.840899 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -580.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052562 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.002 local terms energy: -156.804727 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -574.634309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903783 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.804700 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -512.215530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486760 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.210 local terms energy: -135.185228 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 6.271 (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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -491.930734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.930734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.625302 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -133.618 Base-Backbone interact. energy: -1.089 local terms energy: -130.702629 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -501.946114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.946114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.475438 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.032 local terms energy: -134.773356 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -410.083105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.083105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.989952 (E_RNA) where: Base-Base interactions energy: -305.841 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.300 local terms energy: -108.848173 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -444.542375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.542375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.935485 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.151 local terms energy: -119.402430 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 14.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -593.946174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234342 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.024 local terms energy: -167.782761 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.118 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -590.223838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637885 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -154.528014 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -568.033525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587200 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.403 local terms energy: -153.843443 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -583.642658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351440 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.044 local terms energy: -159.257174 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -523.399107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243337 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.571 local terms energy: -131.001359 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -33.562 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -568.613428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898866 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -153.565 Base-Backbone interact. energy: 0.213 local terms energy: -161.803040 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -489.892997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.009922 (E_RNA) where: Base-Base interactions energy: -354.858 where: short stacking energy: -135.728 Base-Backbone interact. energy: 0.563 local terms energy: -137.723195 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -501.278951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.278951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.598028 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -143.391 Base-Backbone interact. energy: 4.105 local terms energy: -133.488796 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -437.913863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.913863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.222297 (E_RNA) where: Base-Base interactions energy: -321.565 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.558 local terms energy: -124.099639 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 8.308 (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: 90 Temperature: 1.350000 Total energy: -401.361309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.361309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.778171 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -110.241 Base-Backbone interact. energy: 0.337 local terms energy: -119.637037 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 13.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -599.374035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763010 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.000 local terms energy: -159.385011 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -582.077521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.565998 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.243 local terms energy: -154.812499 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -578.861000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055417 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.763 local terms energy: -150.591263 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -578.499407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.499407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772083 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.001 local terms energy: -154.346625 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -518.610334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.610334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.745030 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -135.326 Base-Backbone interact. energy: 2.160 local terms energy: -127.631749 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -563.209935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.209935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665307 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.156 local terms energy: -151.150351 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -496.223512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.223512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126788 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.291 local terms energy: -134.470697 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -496.058423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.058423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.335377 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -151.188 Base-Backbone interact. energy: 0.435 local terms energy: -112.178904 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -453.671742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.671742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.356213 (E_RNA) where: Base-Base interactions energy: -349.275 where: short stacking energy: -124.365 Base-Backbone interact. energy: 2.090 local terms energy: -115.170662 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 8.684 (S_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: 91 Temperature: 1.350000 Total energy: -376.670875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.670875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677485 (E_RNA) where: Base-Base interactions energy: -273.893 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.441 local terms energy: -117.343402 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 15.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -589.645055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694255 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.282 local terms energy: -164.337780 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -594.674460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956724 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.043 local terms energy: -157.597797 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -583.918212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432906 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.616 local terms energy: -159.824058 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.966586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.966586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294794 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.006 local terms energy: -152.430101 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -570.313839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678852 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -151.638486 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -509.819568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742475 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.446 local terms energy: -131.545512 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -505.680498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.946886 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -144.408 Base-Backbone interact. energy: 1.184 local terms energy: -134.623009 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -497.862034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539586 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -127.495 Base-Backbone interact. energy: 1.139 local terms energy: -139.093883 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -409.498606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.498606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.509794 (E_RNA) where: Base-Base interactions energy: -302.153 where: short stacking energy: -106.831 Base-Backbone interact. energy: 4.327 local terms energy: -121.683489 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -419.970056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.970056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.885348 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -118.175 Base-Backbone interact. energy: 8.757 local terms energy: -113.070734 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -596.172807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542265 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.240 local terms energy: -162.448512 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.380290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647835 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -161.472823 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.445419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886812 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.827357 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -581.725863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427484 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.281 local terms energy: -151.808695 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -52.234 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -582.019754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890451 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.000 local terms energy: -159.090228 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -534.504896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.245784 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -147.212 Base-Backbone interact. energy: 1.630 local terms energy: -143.964336 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -496.464074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.464074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.261412 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -138.313 Base-Backbone interact. energy: 1.275 local terms energy: -136.676524 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -36.307 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -503.914045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.914045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549240 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.073 local terms energy: -134.595445 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -399.478004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.478004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750881 (E_RNA) where: Base-Base interactions energy: -299.844 where: short stacking energy: -108.310 Base-Backbone interact. energy: 7.593 local terms energy: -116.499479 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -426.711418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.711418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.331292 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.186 local terms energy: -121.183996 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 10.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.381586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780274 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.004 local terms energy: -165.221476 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -51.832 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.855778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387287 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.042 local terms energy: -159.064246 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -590.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.213249 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.676 local terms energy: -156.358480 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.227 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -573.084488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337150 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.289 local terms energy: -155.747295 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -576.733779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084593 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.413 local terms energy: -151.436662 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.799 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -525.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788859 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.308 local terms energy: -134.096549 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.813 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -497.353943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.353943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927389 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.871 local terms energy: -145.911340 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -513.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917468 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -133.882 Base-Backbone interact. energy: 0.282 local terms energy: -139.184075 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -403.142797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.142797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.381208 (E_RNA) where: Base-Base interactions energy: -300.822 where: short stacking energy: -107.804 Base-Backbone interact. energy: 4.247 local terms energy: -111.806324 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -410.737678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.737678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758554 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.808 local terms energy: -117.992248 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -603.215945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520670 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.749100 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.220 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -596.018442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836710 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.002 local terms energy: -166.146933 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.165 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -585.671608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038224 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.001 local terms energy: -157.358332 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -574.797043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223655 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.575 local terms energy: -157.574561 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -575.312952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830256 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.016 local terms energy: -158.558694 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.735 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -516.154375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.407310 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -135.328 Base-Backbone interact. energy: 1.793 local terms energy: -149.918101 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -501.962791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.828327 (E_RNA) where: Base-Base interactions energy: -367.218 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.147 local terms energy: -140.463963 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -494.396913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.396913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304112 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.112 local terms energy: -132.897696 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 4.907 (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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -396.070480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.116837 (E_RNA) where: Base-Base interactions energy: -296.974 where: short stacking energy: -105.617 Base-Backbone interact. energy: 4.975 local terms energy: -112.117696 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -416.610470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.610470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.363207 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.052 local terms energy: -114.420562 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 3.753 (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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -595.332910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980490 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.042 local terms energy: -159.304745 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.582 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -586.622504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.622504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817783 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.001 local terms energy: -151.807838 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.012198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466160 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.000 local terms energy: -168.037639 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -582.607175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.607175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005706 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.001 local terms energy: -156.477451 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -568.966239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622201 (E_RNA) where: Base-Base interactions energy: -418.410 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.003 local terms energy: -151.208721 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -519.935957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.935957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.612728 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -147.590 Base-Backbone interact. energy: 0.039 local terms energy: -137.412402 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.759291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.852378 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -140.776 Base-Backbone interact. energy: 1.959 local terms energy: -140.903762 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -495.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.962181 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -131.201 Base-Backbone interact. energy: 1.106 local terms energy: -120.308016 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -416.687060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.687060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.576999 (E_RNA) where: Base-Base interactions energy: -316.930 where: short stacking energy: -106.749 Base-Backbone interact. energy: 2.047 local terms energy: -103.694293 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.106 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -411.636751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.636751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.244528 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -111.552 Base-Backbone interact. energy: 0.077 local terms energy: -115.291759 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -596.681424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038512 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.453114 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -603.720444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840705 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.001 local terms energy: -174.157724 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.288 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -586.711521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871578 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.004 local terms energy: -153.158047 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.872 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -586.713737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147090 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.002 local terms energy: -156.994972 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -567.417692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.417692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956792 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.001 local terms energy: -160.450613 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -517.891990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.188954 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.226 local terms energy: -140.575154 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -500.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635800 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.506 local terms energy: -128.762941 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -498.188019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.183257 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -131.911 Base-Backbone interact. energy: 0.525 local terms energy: -130.906181 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -36.616 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -438.607063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.607063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938519 (E_RNA) where: Base-Base interactions energy: -332.590 where: short stacking energy: -112.651 Base-Backbone interact. energy: 7.697 local terms energy: -115.045047 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -26.921 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -422.986388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.986388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.535278 (E_RNA) where: Base-Base interactions energy: -323.842 where: short stacking energy: -123.009 Base-Backbone interact. energy: 1.369 local terms energy: -107.062239 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -604.862172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108388 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -171.440872 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.610429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771191 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.618 local terms energy: -162.188236 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -585.885662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210170 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.240 local terms energy: -159.048654 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -583.046791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433119 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.001 local terms energy: -163.322231 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -565.111637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384449 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.026 local terms energy: -158.198937 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 1.273 (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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -519.764059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.764059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319265 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.265 local terms energy: -130.782655 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -508.051489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805895 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -140.531 Base-Backbone interact. energy: 1.164 local terms energy: -126.169094 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -40.057 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -512.629201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.629201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.104707 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -137.392 Base-Backbone interact. energy: 1.530 local terms energy: -126.019321 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -428.971336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.971336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.848843 (E_RNA) where: Base-Base interactions energy: -322.068 where: short stacking energy: -121.109 Base-Backbone interact. energy: 0.024 local terms energy: -113.805489 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 6.878 (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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -410.833123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.833123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.016437 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -106.934 Base-Backbone interact. energy: 2.472 local terms energy: -111.497532 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 5.183 (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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -598.574150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907048 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.005 local terms energy: -168.686679 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -587.928917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397142 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.003 local terms energy: -161.775577 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -586.768019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159454 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.002 local terms energy: -161.642057 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.854 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -579.128708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.128708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901901 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.412 local terms energy: -156.144518 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -573.363088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060017 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -144.944703 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.721 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -502.533626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548738 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -136.315 Base-Backbone interact. energy: 0.314 local terms energy: -132.253909 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -491.187022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116581 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -139.251 Base-Backbone interact. energy: 0.387 local terms energy: -126.311632 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -39.747 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -499.292065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.387353 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.406 local terms energy: -137.326686 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -443.442468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.059035 (E_RNA) where: Base-Base interactions energy: -337.825 where: short stacking energy: -108.611 Base-Backbone interact. energy: 1.505 local terms energy: -109.739015 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -388.378840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.378840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.015733 (E_RNA) where: Base-Base interactions energy: -290.270 where: short stacking energy: -97.527 Base-Backbone interact. energy: 1.462 local terms energy: -106.207350 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 6.637 (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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -599.000050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091564 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.000 local terms energy: -165.889634 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -587.608947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087391 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.000 local terms energy: -163.070289 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.014642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377233 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.005 local terms energy: -157.956584 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -577.435222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578134 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -155.245150 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -50.062 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: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -566.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436300 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -152.944644 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -519.982156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165376 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.762 local terms energy: -145.642561 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -503.740134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.740134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697444 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -139.661 Base-Backbone interact. energy: 3.156 local terms energy: -119.835994 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -498.381976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.244843 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -139.651 Base-Backbone interact. energy: -1.790 local terms energy: -121.970121 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.704 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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -435.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.034785 (E_RNA) where: Base-Base interactions energy: -322.269 where: short stacking energy: -112.509 Base-Backbone interact. energy: -1.204 local terms energy: -120.561495 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 8.368 (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: 100 Temperature: 1.350000 Total energy: -379.843088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.843088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.970578 (E_RNA) where: Base-Base interactions energy: -288.202 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.478 local terms energy: -96.290276 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336392 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.571 local terms energy: -168.068614 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.323 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -588.654410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784099 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.212 local terms energy: -161.258146 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -591.133181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213292 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.001 local terms energy: -159.130047 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -580.346324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963863 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.001 local terms energy: -161.060705 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.622 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -565.647094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106561 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.299 local terms energy: -153.578129 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -520.492948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021368 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -145.710 Base-Backbone interact. energy: 2.284 local terms energy: -136.571968 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -511.312293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.312293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006677 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.618 local terms energy: -133.004494 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -34.902 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -501.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615396 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -133.097 Base-Backbone interact. energy: -1.131 local terms energy: -129.904701 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.896 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -459.463806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.885259 (E_RNA) where: Base-Base interactions energy: -345.167 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.141 local terms energy: -117.578128 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -31.941 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -418.310580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.310580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.991076 (E_RNA) where: Base-Base interactions energy: -312.146 where: short stacking energy: -108.953 Base-Backbone interact. energy: -1.109 local terms energy: -108.735999 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -29.106 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -593.240909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604858 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.002 local terms energy: -154.824338 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.914670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067869 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.002 local terms energy: -159.792121 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.915 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -581.175476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276032 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.044 local terms energy: -149.733777 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -577.486928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.057589 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.479 local terms energy: -160.920663 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.794 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -562.972998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637846 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.305 local terms energy: -153.153593 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -520.082314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.082314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365990 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -149.779 Base-Backbone interact. energy: 0.824 local terms energy: -141.007116 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 1.284 (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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -521.229765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.229765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181902 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.302 local terms energy: -146.770376 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -511.910082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.910082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523268 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -133.457 Base-Backbone interact. energy: -1.067 local terms energy: -126.317619 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -446.445497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.445497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.675758 (E_RNA) where: Base-Base interactions energy: -341.407 where: short stacking energy: -121.440 Base-Backbone interact. energy: 7.110 local terms energy: -119.378334 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -422.526537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.518749 (E_RNA) where: Base-Base interactions energy: -332.165 where: short stacking energy: -127.936 Base-Backbone interact. energy: 3.894 local terms energy: -101.247448 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 6.992 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -603.734200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917951 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.000 local terms energy: -171.400351 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -581.745126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516250 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.576 local terms energy: -162.958680 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.956 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -577.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558493 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.001 local terms energy: -154.129220 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.153 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -568.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941519 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.286 local terms energy: -152.722955 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -575.005437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947855 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.041 local terms energy: -163.457245 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -531.328487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783574 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -129.987 Base-Backbone interact. energy: 0.852 local terms energy: -148.523044 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -502.769949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.769949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.782667 (E_RNA) where: Base-Base interactions energy: -375.944 where: short stacking energy: -137.886 Base-Backbone interact. energy: 0.794 local terms energy: -130.958247 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -501.214561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.744173 (E_RNA) where: Base-Base interactions energy: -362.523 where: short stacking energy: -130.288 Base-Backbone interact. energy: 0.288 local terms energy: -141.509172 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 2.530 (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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -426.565273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.565273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.279677 (E_RNA) where: Base-Base interactions energy: -326.047 where: short stacking energy: -118.040 Base-Backbone interact. energy: 5.117 local terms energy: -108.348963 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -430.714793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.714793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.823854 (E_RNA) where: Base-Base interactions energy: -324.999 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.042 local terms energy: -115.782443 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -600.280831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830950 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.002 local terms energy: -167.880676 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.982 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -591.041847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111351 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.004 local terms energy: -164.473713 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.350549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775412 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.045 local terms energy: -156.688516 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.122 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -574.496832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578205 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.001 local terms energy: -153.583140 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -574.327365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361196 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.000 local terms energy: -154.900077 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -522.580694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754077 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -140.661 Base-Backbone interact. energy: -1.502 local terms energy: -140.052045 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -524.146264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.146264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764822 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -142.675 Base-Backbone interact. energy: 1.065 local terms energy: -132.935626 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.435 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: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -504.663397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.440351 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -141.125 Base-Backbone interact. energy: 2.444 local terms energy: -131.675351 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.777 (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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -411.836145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.836145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.981544 (E_RNA) where: Base-Base interactions energy: -301.492 where: short stacking energy: -105.825 Base-Backbone interact. energy: 0.591 local terms energy: -119.080074 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -404.165696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.165696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025004 (E_RNA) where: Base-Base interactions energy: -292.252 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.448 local terms energy: -119.324781 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 7.859 (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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -602.505873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185491 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.000 local terms energy: -171.350136 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -590.878377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115577 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.002 local terms energy: -160.602278 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -582.600095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775117 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.006 local terms energy: -151.949859 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -49.633 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -575.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361351 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.005 local terms energy: -154.890662 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -574.414247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554315 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.290 local terms energy: -157.528940 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -513.347869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.347869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465189 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -133.607 Base-Backbone interact. energy: 0.298 local terms energy: -133.369193 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -535.869030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282619 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -145.337 Base-Backbone interact. energy: -1.282 local terms energy: -138.868276 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -38.555 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -482.445081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.445081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692109 (E_RNA) where: Base-Base interactions energy: -354.859 where: short stacking energy: -132.261 Base-Backbone interact. energy: -1.002 local terms energy: -129.830686 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -435.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.877284 (E_RNA) where: Base-Base interactions energy: -320.460 where: short stacking energy: -106.023 Base-Backbone interact. energy: 1.653 local terms energy: -119.070226 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -420.560902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.560902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.694097 (E_RNA) where: Base-Base interactions energy: -321.233 where: short stacking energy: -120.525 Base-Backbone interact. energy: 0.544 local terms energy: -106.005036 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.651924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905152 (E_RNA) where: Base-Base interactions energy: -435.594 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.037 local terms energy: -163.273621 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -590.845703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126656 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.001 local terms energy: -159.607313 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.894 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -585.376835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529043 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.471148 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.252 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.271081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417312 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.575 local terms energy: -155.660335 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -570.981972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.525671 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.051752 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.447648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.447648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.431990 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.169 local terms energy: -137.883292 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -506.017238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924532 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -137.673 Base-Backbone interact. energy: 0.498 local terms energy: -139.705111 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 5.907 (S_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: 106 Temperature: 1.250000 Total energy: -493.913346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.913346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.280271 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -132.149 Base-Backbone interact. energy: 3.331 local terms energy: -128.799776 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -417.546626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.388902 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -110.827 Base-Backbone interact. energy: 1.556 local terms energy: -98.266128 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 5.842 (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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -413.250928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.250928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.522252 (E_RNA) where: Base-Base interactions energy: -318.457 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.447 local terms energy: -106.617809 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 12.271 (S_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: 107 Temperature: 0.900000 Total energy: -605.563833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819850 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.158 local terms energy: -166.567363 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -588.992603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042766 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.001 local terms energy: -159.167354 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -586.693883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797741 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.401 local terms energy: -153.565811 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -581.680002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955661 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.321 local terms energy: -152.711843 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -568.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269585 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.166 local terms energy: -149.222344 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -522.765965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.765965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.052685 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.490 local terms energy: -134.638241 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -36.683 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -503.370746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364754 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -135.409 Base-Backbone interact. energy: 0.131 local terms energy: -135.716708 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -445.131320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.131320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.138899 (E_RNA) where: Base-Base interactions energy: -341.598 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.379 local terms energy: -115.161557 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -481.045528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.045528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563414 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -126.666 Base-Backbone interact. energy: 0.121 local terms energy: -126.118673 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -412.157122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.596520 (E_RNA) where: Base-Base interactions energy: -312.690 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.187 local terms energy: -104.719680 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -597.960381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000831 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.001 local terms energy: -167.494033 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -590.565254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262330 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.122 local terms energy: -155.689536 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -50.039 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -593.157210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363886 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -161.534115 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -579.206192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.206192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426971 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.291 local terms energy: -154.219328 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -51.174 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -568.428779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.428779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865381 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.004 local terms energy: -148.287677 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.157 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -514.478679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.478679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205297 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -138.306 Base-Backbone interact. energy: 1.196 local terms energy: -133.165785 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -497.119019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.119019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631109 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -137.798 Base-Backbone interact. energy: -1.389 local terms energy: -129.964289 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 2.512 (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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -429.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.071181 (E_RNA) where: Base-Base interactions energy: -321.977 where: short stacking energy: -113.477 Base-Backbone interact. energy: 4.565 local terms energy: -120.658513 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 8.634 (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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -488.976704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.976704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812234 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.140 local terms energy: -136.605303 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 2.836 (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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -406.723693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.546346 (E_RNA) where: Base-Base interactions energy: -307.089 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.424 local terms energy: -107.033161 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 7.823 (S_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: 109 Temperature: 0.900000 Total energy: -601.579758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658599 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.074486 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -582.120659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234813 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -154.095301 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.639 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -583.339249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914051 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.000 local terms energy: -158.687320 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.194 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -570.938694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843534 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -149.832001 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -575.034154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381145 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.576 local terms energy: -149.914426 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -505.717710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.717710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.486790 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.277 local terms energy: -140.443020 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -37.853 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -502.372470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.372470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586217 (E_RNA) where: Base-Base interactions energy: -360.044 where: short stacking energy: -133.123 Base-Backbone interact. energy: 0.197 local terms energy: -145.738466 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.311130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150451 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -137.886 Base-Backbone interact. energy: -1.037 local terms energy: -142.674411 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.999 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -438.847155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.847155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.371057 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -118.221 Base-Backbone interact. energy: 0.799 local terms energy: -115.404462 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -403.515170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.515170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.850555 (E_RNA) where: Base-Base interactions energy: -300.778 where: short stacking energy: -105.991 Base-Backbone interact. energy: 3.011 local terms energy: -112.083716 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 6.335 (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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -598.620713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717026 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.001 local terms energy: -157.969343 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -583.030973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711551 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -154.678820 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.030 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -581.553247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075991 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.218 local terms energy: -156.730179 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.106 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: 110 Temperature: 1.050000 Total energy: -578.232782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807877 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.001 local terms energy: -151.517439 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -573.708495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097242 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.003 local terms energy: -151.813943 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -513.354635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.354635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543011 (E_RNA) where: Base-Base interactions energy: -380.582 where: short stacking energy: -143.497 Base-Backbone interact. energy: -2.027 local terms energy: -133.933104 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -505.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.650612 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -137.347 Base-Backbone interact. energy: -1.329 local terms energy: -127.952296 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 5.089 (S_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: 110 Temperature: 1.250000 Total energy: -493.122838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.122838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262846 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.632 local terms energy: -125.338189 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -37.276 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -436.158470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.158470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941681 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.517 local terms energy: -111.992905 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -414.502388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.502388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322787 (E_RNA) where: Base-Base interactions energy: -314.979 where: short stacking energy: -100.903 Base-Backbone interact. energy: -0.117 local terms energy: -104.226183 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 4.820 (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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -594.950935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.396315 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.020 local terms energy: -161.350248 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.418 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -596.135120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402650 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.000 local terms energy: -163.320297 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.242 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -579.631271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932133 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.873332 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.676 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -582.753759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820129 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.156 local terms energy: -149.800177 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -575.460973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206950 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -153.060400 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.881 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -520.711151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.711151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444050 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.961 local terms energy: -146.059681 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -511.050773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.050773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.373817 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -143.605 Base-Backbone interact. energy: 2.277 local terms energy: -122.608571 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -8.648 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.080 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -494.640035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.515630 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.317 local terms energy: -129.408026 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -433.872378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.872378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.006760 (E_RNA) where: Base-Base interactions energy: -322.853 where: short stacking energy: -113.844 Base-Backbone interact. energy: 0.010 local terms energy: -115.163413 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -387.816399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.816399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.270309 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -104.508 Base-Backbone interact. energy: 2.909 local terms energy: -99.212109 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -599.616217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918555 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.000 local terms energy: -158.897178 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -591.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422956 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.017 local terms energy: -165.031238 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -53.435 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.009482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567602 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.000 local terms energy: -161.685658 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -572.137588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662644 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.002 local terms energy: -148.100965 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.719 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -577.342616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284742 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.006 local terms energy: -162.618484 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -523.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420732 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -143.113 Base-Backbone interact. energy: 0.617 local terms energy: -131.556978 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -501.631469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.631469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.681741 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.162 local terms energy: -137.493978 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 2.050 (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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -499.886439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.886439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.629006 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -137.452 Base-Backbone interact. energy: -1.343 local terms energy: -126.925971 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -415.469052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.469052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.442504 (E_RNA) where: Base-Base interactions energy: -305.852 where: short stacking energy: -110.488 Base-Backbone interact. energy: 1.830 local terms energy: -116.420401 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -427.116646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.116646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678237 (E_RNA) where: Base-Base interactions energy: -320.496 where: short stacking energy: -106.017 Base-Backbone interact. energy: 0.991 local terms energy: -112.173869 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -593.559807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815668 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.257 local terms energy: -163.995276 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.595913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106754 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.576 local terms energy: -164.368094 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.918 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -587.547613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948283 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -158.320359 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.446 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -571.959115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181955 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -156.214043 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -573.846447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.275412 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.004 local terms energy: -153.361672 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -513.015826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.015826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475818 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.116 local terms energy: -148.942942 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -511.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.420387 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.610 local terms energy: -139.027908 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -508.219099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113238 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -138.797 Base-Backbone interact. energy: 1.412 local terms energy: -137.822990 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -416.972852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.972852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.520317 (E_RNA) where: Base-Base interactions energy: -315.877 where: short stacking energy: -106.308 Base-Backbone interact. energy: 11.865 local terms energy: -115.507938 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -409.969272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.969272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.939991 (E_RNA) where: Base-Base interactions energy: -310.349 where: short stacking energy: -100.730 Base-Backbone interact. energy: 0.826 local terms energy: -110.417064 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 9.971 (S_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: 114 Temperature: 0.900000 Total energy: -604.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137144 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.001 local terms energy: -170.393612 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810198 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -168.533463 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -586.024666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110680 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.003 local terms energy: -156.330560 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -50.230 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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -573.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870684 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.013 local terms energy: -151.509542 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -569.038851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679701 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.000 local terms energy: -159.028884 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -502.168940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985619 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -146.275 Base-Backbone interact. energy: 4.040 local terms energy: -129.450039 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -510.950186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.950186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980098 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -137.774 Base-Backbone interact. energy: 1.845 local terms energy: -136.521410 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -489.765153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.765153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114497 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -136.186 Base-Backbone interact. energy: 0.681 local terms energy: -116.723757 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 5.349 (S_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: 114 Temperature: 1.300000 Total energy: -423.842033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.842033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.762914 (E_RNA) where: Base-Base interactions energy: -312.836 where: short stacking energy: -108.664 Base-Backbone interact. energy: -2.019 local terms energy: -115.907406 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -421.653509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.653509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.877906 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -97.995 Base-Backbone interact. energy: 1.453 local terms energy: -115.142971 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 4.224 (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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -593.083200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293547 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.003 local terms energy: -161.008428 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.308 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -592.019145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600411 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.000 local terms energy: -160.457929 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.581 (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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -581.528644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953012 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.002 local terms energy: -161.971928 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.724 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -577.480738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775728 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.000 local terms energy: -154.235538 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -566.794095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596994 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.282838 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -528.002262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513604 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -149.901 Base-Backbone interact. energy: 2.685 local terms energy: -133.798826 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -480.250447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683186 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -130.607 Base-Backbone interact. energy: 0.216 local terms energy: -121.757832 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.661 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -499.460382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.460382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.261393 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -136.539 Base-Backbone interact. energy: 1.523 local terms energy: -124.326571 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -419.627820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.627820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.895371 (E_RNA) where: Base-Base interactions energy: -327.083 where: short stacking energy: -112.005 Base-Backbone interact. energy: 0.424 local terms energy: -99.236290 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 6.268 (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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -391.342708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.342708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.058851 (E_RNA) where: Base-Base interactions energy: -291.463 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.328 local terms energy: -104.268176 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 4.716 (S_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: 116 Temperature: 0.900000 Total energy: -592.958426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.958426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188207 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.090101 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.597 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: 116 Temperature: 0.950000 Total energy: -586.662389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057012 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.575 local terms energy: -157.924281 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -582.979640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080792 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -148.773584 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -575.486045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870606 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.001 local terms energy: -150.203248 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.923 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -539.628052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.628052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519207 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -147.886 Base-Backbone interact. energy: -1.469 local terms energy: -142.061599 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.991 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: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -571.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664034 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.042 local terms energy: -153.551373 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -522.819899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.819899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.930066 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -141.314 Base-Backbone interact. energy: 0.599 local terms energy: -131.704320 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -500.108306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783715 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.361 local terms energy: -137.679801 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -404.639510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.639510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.397818 (E_RNA) where: Base-Base interactions energy: -311.382 where: short stacking energy: -107.401 Base-Backbone interact. energy: 3.254 local terms energy: -111.269622 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -394.303027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.303027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.158989 (E_RNA) where: Base-Base interactions energy: -302.240 where: short stacking energy: -108.458 Base-Backbone interact. energy: 0.018 local terms energy: -96.937348 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -597.114409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496617 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.291 local terms energy: -163.658551 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.304 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: 117 Temperature: 0.950000 Total energy: -583.559647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695570 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.581 local terms energy: -157.831940 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -586.037634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522116 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.251852 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.671 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -534.475586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332112 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.259 local terms energy: -141.276110 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -565.712038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996300 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.001 local terms energy: -150.433945 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -549.609721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663843 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.003 local terms energy: -141.892877 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -507.244488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686029 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -144.211 Base-Backbone interact. energy: 0.774 local terms energy: -128.581395 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -488.869251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159325 (E_RNA) where: Base-Base interactions energy: -353.976 where: short stacking energy: -128.444 Base-Backbone interact. energy: 2.080 local terms energy: -138.873333 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -421.021346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.021346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817165 (E_RNA) where: Base-Base interactions energy: -323.725 where: short stacking energy: -118.010 Base-Backbone interact. energy: 1.333 local terms energy: -109.425927 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 10.796 (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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -378.208424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.729072 (E_RNA) where: Base-Base interactions energy: -286.380 where: short stacking energy: -99.903 Base-Backbone interact. energy: 1.957 local terms energy: -98.306118 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -593.885310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233888 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.726864 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -50.305 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -588.471401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628683 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.123 local terms energy: -154.430235 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.151 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: 118 Temperature: 1.000000 Total energy: -586.828272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958058 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.002 local terms energy: -164.527507 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -541.309293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206448 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -140.234 Base-Backbone interact. energy: 3.067 local terms energy: -149.487054 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.844 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -570.012722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424796 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.156 local terms energy: -149.222835 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.993 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -565.952673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211929 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.042 local terms energy: -159.971565 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662456 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -141.863 Base-Backbone interact. energy: 0.084 local terms energy: -134.750865 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -504.541648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443568 (E_RNA) where: Base-Base interactions energy: -375.239 where: short stacking energy: -139.631 Base-Backbone interact. energy: 1.142 local terms energy: -131.346528 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -41.046 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -414.838992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.838992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.229453 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -111.707 Base-Backbone interact. energy: -1.892 local terms energy: -114.675904 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -371.626479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.626479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.698644 (E_RNA) where: Base-Base interactions energy: -278.835 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.754 local terms energy: -100.109525 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -603.511929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537553 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.216 local terms energy: -170.493636 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.267529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692564 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.240 local terms energy: -164.685863 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -585.390204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568214 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.050 local terms energy: -159.875980 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.147 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -581.185999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.415376 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.002 local terms energy: -157.806646 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.910 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -534.630645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.630645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844386 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.335 local terms energy: -156.127140 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -41.567 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -565.052290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680563 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.002 local terms energy: -140.962184 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -496.021344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.021344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.941049 (E_RNA) where: Base-Base interactions energy: -363.384 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.509 local terms energy: -133.048117 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -502.147701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018730 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -133.138 Base-Backbone interact. energy: 0.077 local terms energy: -128.744038 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -407.875627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.875627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.020935 (E_RNA) where: Base-Base interactions energy: -305.893 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.512 local terms energy: -112.616518 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -391.436544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.138297 (E_RNA) where: Base-Base interactions energy: -294.384 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.909 local terms energy: -102.845842 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 6.702 (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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -594.709158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.709158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955475 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.212 local terms energy: -172.820635 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.931374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239603 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.005 local terms energy: -162.641857 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -580.940799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177915 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.168 local terms energy: -153.285563 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -45.248 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -575.404290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637380 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.019 local terms energy: -151.803916 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.317 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -571.467932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874498 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.007 local terms energy: -155.338487 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -527.048475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917270 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -138.802 Base-Backbone interact. energy: 1.665 local terms energy: -145.345842 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -506.151071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958763 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.537 local terms energy: -124.527289 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -490.139876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.139876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320713 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -134.790 Base-Backbone interact. energy: 0.468 local terms energy: -122.431535 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -413.386799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.386799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.711496 (E_RNA) where: Base-Base interactions energy: -308.619 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.045 local terms energy: -117.047641 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 12.325 (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: 120 Temperature: 1.350000 Total energy: -404.985842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.985842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.242897 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -111.453 Base-Backbone interact. energy: 1.669 local terms energy: -115.510781 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 8.257 (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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -594.110235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374999 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.006 local terms energy: -167.588991 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -592.352274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525051 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.001 local terms energy: -160.721825 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -579.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059258 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.044 local terms energy: -149.410285 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -575.030056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314644 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.998468 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.252 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -565.487682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266094 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.004 local terms energy: -150.472764 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -516.427810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.427810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251867 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -140.225 Base-Backbone interact. energy: 1.470 local terms energy: -135.847871 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 4.824 (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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -505.420734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535568 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.243 local terms energy: -131.337624 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -39.553 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -501.488793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.488793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.491299 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -136.906 Base-Backbone interact. energy: 4.493 local terms energy: -140.026983 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -415.250297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.250297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.842206 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -106.630 Base-Backbone interact. energy: 1.170 local terms energy: -115.075674 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -393.971194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.971194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.465067 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -106.140 Base-Backbone interact. energy: 3.070 local terms energy: -101.276470 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -598.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388433 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.281 local terms energy: -159.580940 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -596.761629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199181 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.000 local terms energy: -161.799735 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.175 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: 122 Temperature: 1.000000 Total energy: -595.003908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.003908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798336 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.001 local terms energy: -167.841785 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -576.907826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627669 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.007 local terms energy: -155.069255 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -565.141688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466117 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -152.779867 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.864811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244084 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -142.119 Base-Backbone interact. energy: 0.294 local terms energy: -141.640748 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -39.007 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -507.744384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.323558 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -135.845 Base-Backbone interact. energy: 0.255 local terms energy: -130.667067 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -498.053327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687419 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.403 local terms energy: -134.075788 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 5.634 (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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -449.030611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.030611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062982 (E_RNA) where: Base-Base interactions energy: -345.604 where: short stacking energy: -127.329 Base-Backbone interact. energy: -1.567 local terms energy: -105.891320 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -424.567531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.567531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.557003 (E_RNA) where: Base-Base interactions energy: -319.020 where: short stacking energy: -106.473 Base-Backbone interact. energy: 0.202 local terms energy: -118.002103 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 11.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -589.543298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894893 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.042 local terms energy: -154.032231 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.253429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726644 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.002 local terms energy: -163.943697 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.107 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -572.838251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.838251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346989 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.082 local terms energy: -151.890935 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -583.727822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244300 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.000 local terms energy: -166.777559 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -48.994 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: 123 Temperature: 1.100000 Total energy: -569.809563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252101 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.001 local terms energy: -145.853496 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.217 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -502.650282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.570236 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -128.703 Base-Backbone interact. energy: 1.126 local terms energy: -138.175885 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -506.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.193998 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -135.665 Base-Backbone interact. energy: 0.227 local terms energy: -129.896698 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -521.311670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.311670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629315 (E_RNA) where: Base-Base interactions energy: -399.667 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.165 local terms energy: -125.797099 where: bonds (distance) C4'-P energy: -9.228 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 4.318 (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: 123 Temperature: 1.300000 Total energy: -439.123411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.123411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.085513 (E_RNA) where: Base-Base interactions energy: -338.036 where: short stacking energy: -119.071 Base-Backbone interact. energy: 7.465 local terms energy: -111.513746 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -439.189754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.189754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.305286 (E_RNA) where: Base-Base interactions energy: -327.233 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.190 local terms energy: -121.881612 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -600.590855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071797 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.042 local terms energy: -159.740477 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.548402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623877 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.003 local terms energy: -157.918517 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -52.275 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.521183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684448 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.042 local terms energy: -157.253226 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -575.342356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564061 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -151.744981 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -567.741630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.338200 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.001 local terms energy: -147.890159 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.837 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -512.300245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.638237 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -138.173 Base-Backbone interact. energy: 0.590 local terms energy: -140.737222 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -508.368421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.368421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.503465 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -139.251 Base-Backbone interact. energy: 0.023 local terms energy: -135.652655 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -501.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864855 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.025 local terms energy: -133.683320 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -422.693505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.693505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978217 (E_RNA) where: Base-Base interactions energy: -322.134 where: short stacking energy: -105.982 Base-Backbone interact. energy: 1.902 local terms energy: -106.746444 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -422.860757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.860757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.617114 (E_RNA) where: Base-Base interactions energy: -323.017 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.345 local terms energy: -108.956441 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.224329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414482 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.290 local terms energy: -168.994586 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -586.359187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683119 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.042 local terms energy: -158.286672 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.740460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896566 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.020 local terms energy: -158.264049 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -572.790438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020153 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -148.699121 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -569.286996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861563 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.450 local terms energy: -145.713506 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.387 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -513.654211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.654211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.935038 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.191 local terms energy: -143.092138 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -40.809 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: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -504.374203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653454 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.796 local terms energy: -125.106934 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -494.257522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.217004 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -129.505 Base-Backbone interact. energy: 1.493 local terms energy: -133.223050 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -37.598 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -424.769300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.769300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.712056 (E_RNA) where: Base-Base interactions energy: -324.415 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.453 local terms energy: -103.844264 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -385.133989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.133989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.716667 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.228 local terms energy: -113.555500 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 14.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -599.520997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840377 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.239 local terms energy: -170.647652 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -593.583358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131827 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.005 local terms energy: -157.156639 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.236 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -586.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239473 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -160.897543 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.044363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.044363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430754 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.001 local terms energy: -155.440151 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -575.474309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721253 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.003 local terms energy: -157.369510 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -518.599580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340874 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.182 local terms energy: -134.047130 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -472.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.957859 (E_RNA) where: Base-Base interactions energy: -349.154 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.553 local terms energy: -126.251278 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -505.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329745 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -143.314 Base-Backbone interact. energy: -1.702 local terms energy: -115.865467 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -427.948688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.168795 (E_RNA) where: Base-Base interactions energy: -316.063 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.802 local terms energy: -117.303632 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -408.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.767592 (E_RNA) where: Base-Base interactions energy: -311.176 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.280 local terms energy: -104.312365 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.184300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329945 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -166.524314 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -591.195136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539680 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.156 local terms energy: -167.407057 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -585.415698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760609 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.001 local terms energy: -151.429501 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.704 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -574.836296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494703 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.000 local terms energy: -159.525639 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -571.869807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244696 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.046 local terms energy: -149.954328 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -506.855012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.290644 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -138.405 Base-Backbone interact. energy: 0.037 local terms energy: -132.607754 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -35.884 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -469.615195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.810441 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.403 local terms energy: -126.630481 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 3.195 (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: 127 Temperature: 1.250000 Total energy: -496.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.620753 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -140.187 Base-Backbone interact. energy: -1.035 local terms energy: -117.387610 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -444.410007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.410007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.015455 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -113.537 Base-Backbone interact. energy: 3.404 local terms energy: -120.070374 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -442.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.738133 (E_RNA) where: Base-Base interactions energy: -338.846 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.075 local terms energy: -110.026807 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -593.085794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335095 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -163.159446 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -589.049579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309442 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.123 local terms energy: -168.947439 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -581.902410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144752 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.651957 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -582.493939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.493939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156162 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.000 local terms energy: -163.579590 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.600 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -567.089992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223075 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.126 local terms energy: -148.222028 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.584 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -497.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470443 (E_RNA) where: Base-Base interactions energy: -366.465 where: short stacking energy: -135.291 Base-Backbone interact. energy: 0.795 local terms energy: -136.800235 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -514.807421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.807421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451377 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -142.094 Base-Backbone interact. energy: 1.366 local terms energy: -147.262001 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -495.965953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.965953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570372 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -135.281 Base-Backbone interact. energy: 2.180 local terms energy: -124.159880 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -432.270071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.270071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.741995 (E_RNA) where: Base-Base interactions energy: -328.116 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.342 local terms energy: -112.284353 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 8.472 (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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -425.831664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643922 (E_RNA) where: Base-Base interactions energy: -319.134 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.617 local terms energy: -117.116037 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -594.887264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088076 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.000 local terms energy: -160.462288 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -52.273 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -591.726355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952240 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.002 local terms energy: -154.412057 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.428 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -588.514695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619980 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.291 local terms energy: -161.538445 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -573.841155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143133 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.006 local terms energy: -158.435754 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.140 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -571.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.864498 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.003 local terms energy: -154.768291 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -515.081963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.081963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.487221 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -145.783 Base-Backbone interact. energy: -1.906 local terms energy: -126.983252 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -495.918044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.918044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.349901 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.206 local terms energy: -129.907386 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -475.064444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.064444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886845 (E_RNA) where: Base-Base interactions energy: -346.464 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.572 local terms energy: -129.850664 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -439.527142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.392754 (E_RNA) where: Base-Base interactions energy: -335.849 where: short stacking energy: -123.947 Base-Backbone interact. energy: 1.050 local terms energy: -112.594045 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -429.049711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.049711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.381387 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -118.153 Base-Backbone interact. energy: 1.306 local terms energy: -107.965126 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -589.887345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.259465 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.426276 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -595.635258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.635258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084740 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.006 local terms energy: -163.759386 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -579.176349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418904 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.002 local terms energy: -151.053835 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.994 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -579.298466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712649 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.004 local terms energy: -159.905286 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -574.336231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661921 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.163 local terms energy: -156.174163 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.813 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: 130 Temperature: 1.150000 Total energy: -518.764053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599518 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -143.122 Base-Backbone interact. energy: 3.468 local terms energy: -140.035684 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -497.476828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.476828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654769 (E_RNA) where: Base-Base interactions energy: -366.295 where: short stacking energy: -131.679 Base-Backbone interact. energy: 0.765 local terms energy: -135.124824 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -40.018 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -481.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628625 (E_RNA) where: Base-Base interactions energy: -358.200 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.748 local terms energy: -124.680930 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.901 (S_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: 130 Temperature: 1.300000 Total energy: -431.744272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.744272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.462546 (E_RNA) where: Base-Base interactions energy: -326.775 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.763 local terms energy: -110.924460 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -389.176389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.969655 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -109.222 Base-Backbone interact. energy: 0.334 local terms energy: -80.262002 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -26.156 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: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -596.051809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335824 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.002 local terms energy: -172.267807 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -592.297693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337019 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.045 local terms energy: -156.701907 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -47.909 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -582.299098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507050 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.007 local terms energy: -148.102597 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -51.748 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -582.140551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.509782 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -158.667964 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.879 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -572.770061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301850 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.041 local terms energy: -152.526861 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -494.748999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663686 (E_RNA) where: Base-Base interactions energy: -365.023 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.268 local terms energy: -132.373260 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 2.915 (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: 131 Temperature: 1.200000 Total energy: -513.165679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964107 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -139.640 Base-Backbone interact. energy: 2.292 local terms energy: -134.432472 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 5.798 (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: 131 Temperature: 1.250000 Total energy: -484.838181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.891977 (E_RNA) where: Base-Base interactions energy: -344.892 where: short stacking energy: -125.578 Base-Backbone interact. energy: 0.606 local terms energy: -145.606181 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 5.054 (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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -420.368656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.639822 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -112.158 Base-Backbone interact. energy: 5.703 local terms energy: -124.930448 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -410.537556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.537556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.067876 (E_RNA) where: Base-Base interactions energy: -317.188 where: short stacking energy: -112.839 Base-Backbone interact. energy: 1.665 local terms energy: -99.544204 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.101878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.101878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959203 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.000 local terms energy: -166.903698 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -588.313341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708209 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.002 local terms energy: -165.595863 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.421573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695450 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.004 local terms energy: -159.240465 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.476 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: 132 Temperature: 1.050000 Total energy: -590.215926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530150 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -156.109802 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -573.487296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108058 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.004 local terms energy: -152.311218 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.034 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -502.577163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.830329 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -131.514 Base-Backbone interact. energy: -0.180 local terms energy: -132.744771 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 3.253 (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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -506.831077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317282 (E_RNA) where: Base-Base interactions energy: -370.521 where: short stacking energy: -144.077 Base-Backbone interact. energy: 1.865 local terms energy: -141.660760 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -41.155 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -500.220688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.541617 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -132.301 Base-Backbone interact. energy: -1.411 local terms energy: -136.393617 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -415.500315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.500315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.550064 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -101.541 Base-Backbone interact. energy: 4.552 local terms energy: -106.352857 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 7.050 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -426.268574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.983871 (E_RNA) where: Base-Base interactions energy: -312.487 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.939 local terms energy: -120.557640 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 7.715 (S_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: 133 Temperature: 0.900000 Total energy: -612.102307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.178572 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.156 local terms energy: -174.792040 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -589.874557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141279 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.003 local terms energy: -165.279503 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -587.448949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814449 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.002 local terms energy: -164.245868 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.929 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -573.129457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572688 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.004 local terms energy: -156.621642 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.959 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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -571.770803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337762 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.011 local terms energy: -155.543473 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -499.936657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.365086 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.144 local terms energy: -131.916994 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -495.067183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051392 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -139.857 Base-Backbone interact. energy: 2.972 local terms energy: -132.140393 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -485.537114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.537114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053581 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -133.873 Base-Backbone interact. energy: 1.712 local terms energy: -124.750971 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -444.137520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.137520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.734268 (E_RNA) where: Base-Base interactions energy: -343.434 where: short stacking energy: -113.269 Base-Backbone interact. energy: 2.545 local terms energy: -106.845089 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -432.510056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.307427 (E_RNA) where: Base-Base interactions energy: -315.480 where: short stacking energy: -120.564 Base-Backbone interact. energy: -0.495 local terms energy: -126.332718 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 9.797 (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: 134 Temperature: 0.900000 Total energy: -603.581500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848283 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.007 local terms energy: -172.670705 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -584.739326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011021 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.042 local terms energy: -159.564934 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.017 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.614779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988943 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -163.516775 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -572.231834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375501 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.000 local terms energy: -155.633132 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -563.865022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274316 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.001 local terms energy: -143.960252 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.249 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -494.826686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.826686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.125751 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.793 local terms energy: -128.259604 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -516.679006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.679006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.640037 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -138.953 Base-Backbone interact. energy: 3.127 local terms energy: -126.421110 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -476.308848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.886339 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.987 local terms energy: -132.755573 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.074 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -412.217401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.403469 (E_RNA) where: Base-Base interactions energy: -321.848 where: short stacking energy: -115.317 Base-Backbone interact. energy: 4.275 local terms energy: -99.830735 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 5.186 (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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -418.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.666688 (E_RNA) where: Base-Base interactions energy: -313.979 where: short stacking energy: -115.329 Base-Backbone interact. energy: 1.091 local terms energy: -109.844596 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 4.661 (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: 135 Temperature: 0.900000 Total energy: -599.107890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345382 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -168.276 Base-Backbone interact. energy: 0.879 local terms energy: -169.246600 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.231 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.750247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.978894 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.041 local terms energy: -167.093369 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -578.775238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.071838 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.701069 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -586.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.864666 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.005 local terms energy: -151.006282 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -565.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410172 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.006 local terms energy: -150.947101 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.643 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -510.348060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.348060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736987 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.130 local terms energy: -134.414727 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -519.690903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466276 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.307 local terms energy: -137.241178 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -37.441 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -432.485474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.485474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.993162 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -103.620 Base-Backbone interact. energy: 0.310 local terms energy: -106.487533 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -27.706 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: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -459.443932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.443932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979188 (E_RNA) where: Base-Base interactions energy: -346.841 where: short stacking energy: -126.982 Base-Backbone interact. energy: 2.219 local terms energy: -116.357635 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -34.198 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -412.851723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.851723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.837844 (E_RNA) where: Base-Base interactions energy: -307.912 where: short stacking energy: -111.005 Base-Backbone interact. energy: 0.235 local terms energy: -118.722414 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -598.465295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.764805 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.001 local terms energy: -157.678601 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.776543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002014 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.009 local terms energy: -165.319371 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.644 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: 136 Temperature: 1.000000 Total energy: -585.790372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058844 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.006 local terms energy: -157.853520 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -566.433134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219312 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.313 local terms energy: -154.821006 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -567.403055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280770 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.291 local terms energy: -155.101366 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.896 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -502.911861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.911861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663211 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -143.479 Base-Backbone interact. energy: 1.736 local terms energy: -134.957613 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 3.751 (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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -519.843834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.454548 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -146.774 Base-Backbone interact. energy: 0.587 local terms energy: -130.326033 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -418.587247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.587247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.158248 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -114.548 Base-Backbone interact. energy: -0.111 local terms energy: -115.422125 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -476.291933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.291933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369971 (E_RNA) where: Base-Base interactions energy: -363.540 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.284 local terms energy: -117.546244 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 5.078 (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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -434.709674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.709674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147665 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.677 local terms energy: -115.439810 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -596.214659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448957 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.000 local terms energy: -166.341924 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -586.872813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.079747 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.010 local terms energy: -154.786997 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -583.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782729 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.000 local terms energy: -158.746089 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -570.313766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498689 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.001 local terms energy: -140.460135 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -562.696075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.688875 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.002 local terms energy: -140.494148 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -535.299684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047060 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.129 local terms energy: -133.858532 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -492.177429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.177429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.481636 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -134.171 Base-Backbone interact. energy: 4.843 local terms energy: -135.239541 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -499.202082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890595 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.692 local terms energy: -123.807068 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -34.638 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -412.198175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.198175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049382 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -110.889 Base-Backbone interact. energy: -1.015 local terms energy: -118.442401 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -434.909560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.909560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701787 (E_RNA) where: Base-Base interactions energy: -321.280 where: short stacking energy: -113.798 Base-Backbone interact. energy: -1.481 local terms energy: -121.495751 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.257409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498660 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.164 local terms energy: -165.723294 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831981 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.285 local terms energy: -173.859828 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -585.808908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626770 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.002 local terms energy: -163.591973 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -584.439946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712457 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.001 local terms energy: -156.901342 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -26.396 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -567.106888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543058 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.014 local terms energy: -160.041930 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.245 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -519.028286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.028286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.555625 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.842 local terms energy: -147.088565 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -38.248 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -502.062306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.062306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.327917 (E_RNA) where: Base-Base interactions energy: -362.117 where: short stacking energy: -123.528 Base-Backbone interact. energy: 0.162 local terms energy: -141.372020 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -488.876748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897027 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -131.397 Base-Backbone interact. energy: 0.387 local terms energy: -121.804176 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 2.020 (S_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: 138 Temperature: 1.300000 Total energy: -436.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.973225 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.550 local terms energy: -114.638034 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -384.082930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.897278 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -102.414 Base-Backbone interact. energy: 0.068 local terms energy: -93.673347 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -599.427318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982187 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.158 local terms energy: -160.328122 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.238 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -587.498861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866054 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -153.826292 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -582.738145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154575 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.028 local terms energy: -167.395618 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -570.401258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939906 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.002 local terms energy: -151.051818 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -573.123399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692196 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.000 local terms energy: -157.549417 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -509.375161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.375161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.975382 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -136.281 Base-Backbone interact. energy: 2.404 local terms energy: -141.962376 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -513.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803991 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.237 local terms energy: -127.302490 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -500.940141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.726698 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.214 local terms energy: -127.143466 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -440.428422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.110290 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -121.893 Base-Backbone interact. energy: 1.000 local terms energy: -106.190823 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -392.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583979 (E_RNA) where: Base-Base interactions energy: -301.127 where: short stacking energy: -103.590 Base-Backbone interact. energy: 1.684 local terms energy: -97.102178 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -598.969642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406781 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.001 local terms energy: -165.036378 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.580 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -591.001183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164690 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.003 local terms energy: -160.997382 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.467 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.704903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836520 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.101700 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.223 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -569.002192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339704 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.261 local terms energy: -151.518118 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.350 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -573.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255727 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.008 local terms energy: -158.520707 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -508.478504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796143 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -141.219 Base-Backbone interact. energy: 0.292 local terms energy: -134.797840 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -39.193 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -522.366476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199147 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -145.314 Base-Backbone interact. energy: -1.286 local terms energy: -124.053915 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.825 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -479.817663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.231236 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.341 local terms energy: -120.721134 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -39.821 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -426.348571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.348571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.385343 (E_RNA) where: Base-Base interactions energy: -314.839 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.223 local terms energy: -118.982048 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -395.790570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.790570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.479913 (E_RNA) where: Base-Base interactions energy: -293.792 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.612 local terms energy: -116.856857 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.024480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525937 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.051 local terms energy: -166.710253 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.661 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -595.190330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224599 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -165.524 Base-Backbone interact. energy: 0.677 local terms energy: -166.095546 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.772265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001251 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.041 local terms energy: -163.235532 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -574.829722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262533 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.002 local terms energy: -150.603683 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -565.153445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675672 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.075 local terms energy: -148.568103 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -533.490493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892402 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.820 local terms energy: -134.345964 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.879 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: 141 Temperature: 1.200000 Total energy: -481.854701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.854701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.394630 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -127.611 Base-Backbone interact. energy: -0.588 local terms energy: -120.864538 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -469.730627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.730627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.395830 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -122.421 Base-Backbone interact. energy: -0.105 local terms energy: -136.003525 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -419.626848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.626848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.135645 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -108.052 Base-Backbone interact. energy: 0.899 local terms energy: -126.939807 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -406.892589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.892589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.869874 (E_RNA) where: Base-Base interactions energy: -293.977 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.149 local terms energy: -119.971297 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.913964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210221 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.003 local terms energy: -167.757729 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -52.264 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695548 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.893578 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.062 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: 142 Temperature: 1.000000 Total energy: -580.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776966 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.022 local terms energy: -152.777987 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.868 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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -577.834691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207139 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.126405 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -554.186917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561507 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.291 local terms energy: -143.839807 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.501969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455166 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.681 local terms energy: -136.000604 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -476.482490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.482490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.305610 (E_RNA) where: Base-Base interactions energy: -360.036 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.420 local terms energy: -122.850193 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 6.823 (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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -480.691739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.691739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213681 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -128.974 Base-Backbone interact. energy: 0.558 local terms energy: -133.401836 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -39.652 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -426.808544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.808544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.843861 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.377 local terms energy: -110.998058 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -440.214387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.214387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.205324 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -123.612 Base-Backbone interact. energy: -1.107 local terms energy: -124.196492 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -598.249455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295466 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.283 local terms energy: -159.279584 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -594.577903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040609 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.002 local terms energy: -163.094214 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.493 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -582.418250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820280 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.004 local terms energy: -153.600719 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -584.970265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371976 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.043 local terms energy: -156.709650 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -562.103377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484789 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.003 local terms energy: -150.431483 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -529.973374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647608 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -143.624 Base-Backbone interact. energy: 3.155 local terms energy: -146.812019 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -476.466868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.254365 (E_RNA) where: Base-Base interactions energy: -345.050 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.450 local terms energy: -133.754157 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -485.044409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333406 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -128.440 Base-Backbone interact. energy: 1.171 local terms energy: -130.653246 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -416.536080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.536080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.363004 (E_RNA) where: Base-Base interactions energy: -319.273 where: short stacking energy: -108.467 Base-Backbone interact. energy: 4.294 local terms energy: -110.384411 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -430.684358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.684358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.755142 (E_RNA) where: Base-Base interactions energy: -327.984 where: short stacking energy: -120.591 Base-Backbone interact. energy: 2.752 local terms energy: -115.523247 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -594.181632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060668 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.004 local terms energy: -166.531031 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -591.574249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793604 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.000 local terms energy: -161.070955 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -587.217254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674900 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -158.133793 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -580.498227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084259 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.041 local terms energy: -158.155870 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -560.338929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287312 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.603 local terms energy: -144.599687 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -48.948 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -513.398643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.398643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881888 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.996 local terms energy: -136.520298 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -494.686636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.046976 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -137.842 Base-Backbone interact. energy: 5.483 local terms energy: -131.124081 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -37.741 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -474.636849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209747 (E_RNA) where: Base-Base interactions energy: -355.283 where: short stacking energy: -131.640 Base-Backbone interact. energy: 1.582 local terms energy: -123.508671 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -424.582594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.582594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.206821 (E_RNA) where: Base-Base interactions energy: -327.949 where: short stacking energy: -117.521 Base-Backbone interact. energy: 6.759 local terms energy: -116.017141 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 12.624 (S_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: 144 Temperature: 1.350000 Total energy: -425.219498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.219498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.043508 (E_RNA) where: Base-Base interactions energy: -317.569 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.800 local terms energy: -111.460410 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -589.163345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318605 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.015 local terms energy: -160.967790 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.356 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -589.283103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287264 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.001 local terms energy: -151.519195 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.004 (S_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: 145 Temperature: 1.000000 Total energy: -594.522888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718790 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.001 local terms energy: -168.321204 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.685 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -570.105961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448969 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.001 local terms energy: -157.256140 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.905 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: 145 Temperature: 1.100000 Total energy: -575.187377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599455 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -156.140332 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.764 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -504.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.867141 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.516 local terms energy: -128.240295 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -528.242424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.109084 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -139.037 Base-Backbone interact. energy: 0.437 local terms energy: -145.955942 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 5.867 (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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -485.246669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.246669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805771 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -133.252 Base-Backbone interact. energy: 0.520 local terms energy: -114.985965 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -419.290742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.290742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.889028 (E_RNA) where: Base-Base interactions energy: -315.672 where: short stacking energy: -113.806 Base-Backbone interact. energy: 3.735 local terms energy: -116.952034 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 9.598 (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: 145 Temperature: 1.350000 Total energy: -425.942617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.942617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.800642 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -116.680 Base-Backbone interact. energy: 8.355 local terms energy: -112.495511 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 5.858 (S_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: 146 Temperature: 0.900000 Total energy: -598.102757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332951 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.041 local terms energy: -165.182951 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.359 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -590.837841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945321 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.018 local terms energy: -156.602361 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -589.162207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.435331 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.004 local terms energy: -166.667341 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.865989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966647 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.004 local terms energy: -157.765183 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -584.677331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010609 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.000 local terms energy: -164.052314 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.756 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -509.867355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786871 (E_RNA) where: Base-Base interactions energy: -373.649 where: short stacking energy: -137.007 Base-Backbone interact. energy: 0.082 local terms energy: -137.219270 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -494.140902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.140902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.969388 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.463 local terms energy: -127.364041 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -39.715 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -510.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053133 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -135.647 Base-Backbone interact. energy: 1.994 local terms energy: -132.921916 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -439.487799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.487799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.704870 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.278 local terms energy: -120.071871 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 3.217 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -413.197691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.369413 (E_RNA) where: Base-Base interactions energy: -317.215 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.571 local terms energy: -107.267455 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -598.008423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.071638 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.001 local terms energy: -161.565769 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -593.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828863 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.633 local terms energy: -161.606801 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.361 (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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -583.696256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954021 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.003 local terms energy: -160.166147 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.838206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.838206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801258 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.905160 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -564.632184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104095 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.004 local terms energy: -152.394809 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -507.031056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031163 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -138.055 Base-Backbone interact. energy: 1.396 local terms energy: -130.157169 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -486.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.638258 (E_RNA) where: Base-Base interactions energy: -356.794 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.247 local terms energy: -133.597504 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 4.189 (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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -500.270400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.270400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.831823 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.874 local terms energy: -125.803033 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.711 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -454.812855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.812855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204472 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -126.520 Base-Backbone interact. energy: 1.782 local terms energy: -109.723520 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -29.081 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -429.149905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.149905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008414 (E_RNA) where: Base-Base interactions energy: -330.564 where: short stacking energy: -111.734 Base-Backbone interact. energy: 0.454 local terms energy: -113.898370 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 14.859 (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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -600.654312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887439 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.001 local terms energy: -163.911494 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -590.495882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688396 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.021 local terms energy: -160.104383 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -584.339243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627323 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.045 local terms energy: -162.731614 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -583.547624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768720 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.001 local terms energy: -150.451505 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.808 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -516.072195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.072195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.472468 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -142.703 Base-Backbone interact. energy: 1.462 local terms energy: -141.908141 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -556.414366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749738 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.176 local terms energy: -155.719630 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -495.145097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.603133 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -126.488 Base-Backbone interact. energy: -0.499 local terms energy: -136.050455 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -494.062199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.062199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.271827 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -130.790 Base-Backbone interact. energy: 0.236 local terms energy: -137.230314 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -441.909162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.909162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.496318 (E_RNA) where: Base-Base interactions energy: -348.544 where: short stacking energy: -117.720 Base-Backbone interact. energy: -0.299 local terms energy: -95.653660 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -452.076611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.358523 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.106 local terms energy: -119.244492 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -597.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778074 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.041 local terms energy: -165.074513 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.617 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -592.523840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646588 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.002 local terms energy: -159.157753 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -583.844690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106300 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.042 local terms energy: -152.284878 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -572.543466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826711 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.009 local terms energy: -155.000640 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.224 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -516.174252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.174252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695873 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.883 local terms energy: -142.633082 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -554.367190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.367190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591455 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.004 local terms energy: -138.824377 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -502.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101274 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.653 local terms energy: -133.689120 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.432724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.432724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.483852 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -133.816 Base-Backbone interact. energy: -2.036 local terms energy: -128.968779 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -34.402 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -422.215270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.215270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.621499 (E_RNA) where: Base-Base interactions energy: -321.097 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.873 local terms energy: -104.651723 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -436.426741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.426741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.740544 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.087 local terms energy: -120.036593 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 6.314 (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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -598.176333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.176333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498501 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.000 local terms energy: -159.123489 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -593.470243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628997 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -171.831 Base-Backbone interact. energy: 1.335 local terms energy: -156.580496 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.288 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -585.770121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320740 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.238 local terms energy: -153.317996 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.101360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929846 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.001 local terms energy: -160.351746 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.890 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -569.342281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.342281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949978 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.159 local terms energy: -153.456896 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -506.582182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.582182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.338845 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -139.208 Base-Backbone interact. energy: 2.548 local terms energy: -133.736267 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -507.095056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.095056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720491 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -138.056 Base-Backbone interact. energy: 0.269 local terms energy: -129.027236 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -500.338618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.276101 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -138.961 Base-Backbone interact. energy: -1.023 local terms energy: -131.710446 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -468.107719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.107719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.130793 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -120.279 Base-Backbone interact. energy: 1.071 local terms energy: -126.049043 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -31.600 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -421.263140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.299695 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -102.627 Base-Backbone interact. energy: 1.248 local terms energy: -112.349965 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -613.372883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.372883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.823592 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.002 local terms energy: -173.673407 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -594.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761880 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.004 local terms energy: -160.535994 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681234 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.002 local terms energy: -162.833421 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.166835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685737 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -149.172329 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -576.134815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654586 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.043 local terms energy: -155.594351 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -516.291774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.291774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055379 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.458 local terms energy: -141.324027 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -490.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.182419 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -139.919 Base-Backbone interact. energy: 4.023 local terms energy: -130.978789 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -473.911376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.411727 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.086 local terms energy: -116.707559 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.098947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.296526 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -145.718 Base-Backbone interact. energy: 3.403 local terms energy: -124.423346 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -37.635 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -422.447675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.447675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.030962 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -107.593 Base-Backbone interact. energy: 1.712 local terms energy: -113.484633 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 7.583 (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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -604.045838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.645613 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.001 local terms energy: -163.026701 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.051 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -592.990853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074258 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.290 local terms energy: -161.506881 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.176 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -579.635766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087366 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.298 local terms energy: -164.725572 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -584.533708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894047 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -155.755075 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -569.751568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978751 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.001 local terms energy: -140.039567 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -522.002947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.002947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.744892 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -131.040 Base-Backbone interact. energy: 0.243 local terms energy: -133.383411 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -501.969990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.969990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.997043 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.033 local terms energy: -129.354129 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -476.973561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.973561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.256205 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -132.203 Base-Backbone interact. energy: 0.337 local terms energy: -132.989182 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 4.283 (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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -490.840353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.903710 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.103 local terms energy: -125.918737 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -37.794 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -417.922479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.922479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.032232 (E_RNA) where: Base-Base interactions energy: -314.323 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.092 local terms energy: -109.617097 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 6.110 (S_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: -597.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013522 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -169.688811 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -585.204629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441017 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.198 local terms energy: -154.279465 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.236 (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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -579.674484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106737 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.005 local terms energy: -157.323659 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -585.520326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017431 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.411 local terms energy: -164.162651 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -580.967872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.259641 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.046 local terms energy: -164.730902 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -511.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245911 (E_RNA) where: Base-Base interactions energy: -374.194 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.022 local terms energy: -138.030084 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.978 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -516.160898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.160898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.676559 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -138.829 Base-Backbone interact. energy: 1.169 local terms energy: -143.411052 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -486.177211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678636 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.790 local terms energy: -136.079881 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 7.501 (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: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -475.452881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.654147 (E_RNA) where: Base-Base interactions energy: -354.821 where: short stacking energy: -137.150 Base-Backbone interact. energy: 1.259 local terms energy: -123.092069 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -436.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086647 (E_RNA) where: Base-Base interactions energy: -320.886 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.726 local terms energy: -120.474099 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 5.472 (S_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: 154 Temperature: 0.900000 Total energy: -599.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902642 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.008 local terms energy: -165.931427 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.053 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -587.989040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060367 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.042 local terms energy: -163.266291 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.210 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -591.197612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483221 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.002 local terms energy: -160.158037 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -576.859948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295496 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.239 local terms energy: -146.988960 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.797149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155711 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.018 local terms energy: -150.153910 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.613 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -520.048312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.048312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753375 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.624 local terms energy: -137.344011 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -498.783782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.783782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387359 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -137.804 Base-Backbone interact. energy: 0.049 local terms energy: -124.237003 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -38.044 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -496.406354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.406354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742566 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -135.364 Base-Backbone interact. energy: 0.067 local terms energy: -130.501368 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -475.228945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.228945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.747837 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -128.399 Base-Backbone interact. energy: 1.052 local terms energy: -130.403103 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -428.294105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.294105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.513826 (E_RNA) where: Base-Base interactions energy: -324.927 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.273 local terms energy: -105.313682 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -602.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131460 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.000 local terms energy: -168.371045 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -590.449488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671055 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.163 local terms energy: -150.067272 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -584.121089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284205 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.401 local terms energy: -163.264191 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -570.519641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.519641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077904 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.857 local terms energy: -157.364611 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.418320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525033 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.003 local terms energy: -152.516015 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -531.212959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.212959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.561847 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -150.490 Base-Backbone interact. energy: 0.140 local terms energy: -144.541686 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.192 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -505.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239088 (E_RNA) where: Base-Base interactions energy: -373.460 where: short stacking energy: -137.481 Base-Backbone interact. energy: 0.276 local terms energy: -134.055557 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -511.646506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.272137 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.468 local terms energy: -123.358911 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.099 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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -480.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.850467 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.134 local terms energy: -128.342656 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -425.000535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.897573 (E_RNA) where: Base-Base interactions energy: -315.240 where: short stacking energy: -105.890 Base-Backbone interact. energy: 1.581 local terms energy: -116.237960 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 4.897 (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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -595.566990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859700 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.255146 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.659 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -597.840243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251336 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.291 local terms energy: -169.665464 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -579.253622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649307 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.157 local terms energy: -160.252926 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -574.799865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053434 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.006 local terms energy: -153.564590 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -574.180080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658922 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.064687 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -533.988710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985807 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.197 local terms energy: -140.322404 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -511.377891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.377891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.924924 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.234 local terms energy: -141.016180 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -500.614455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.614455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548876 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -132.946 Base-Backbone interact. energy: 0.945 local terms energy: -129.550342 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -428.322474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.322474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.223081 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -115.482 Base-Backbone interact. energy: 2.709 local terms energy: -100.418425 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -32.639 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -473.584673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.171690 (E_RNA) where: Base-Base interactions energy: -349.024 where: short stacking energy: -120.703 Base-Backbone interact. energy: 5.476 local terms energy: -131.623136 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -602.945035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063747 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.000 local terms energy: -168.340553 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.933 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -587.818266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.063921 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.371548 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.655144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418335 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.001 local terms energy: -156.295652 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -577.382284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133204 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.042 local terms energy: -151.502686 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.245 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -565.291244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766525 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.009 local terms energy: -153.198269 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -535.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830252 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.013 local terms energy: -138.403609 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.936 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -495.634620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.634620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.779044 (E_RNA) where: Base-Base interactions energy: -365.015 where: short stacking energy: -132.578 Base-Backbone interact. energy: 1.269 local terms energy: -133.032839 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -503.594798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574397 (E_RNA) where: Base-Base interactions energy: -382.574 where: short stacking energy: -134.003 Base-Backbone interact. energy: 1.056 local terms energy: -124.764934 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -417.918996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.918996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.897277 (E_RNA) where: Base-Base interactions energy: -318.990 where: short stacking energy: -105.731 Base-Backbone interact. energy: 0.324 local terms energy: -102.230990 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 2.978 (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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -450.537085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.537085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.440224 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -122.816 Base-Backbone interact. energy: -1.134 local terms energy: -103.442935 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 5.903 (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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -596.761104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963560 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.007 local terms energy: -163.315864 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.630 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: 158 Temperature: 0.950000 Total energy: -577.636570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167681 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.005 local terms energy: -152.796615 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.418 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -588.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965630 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -160.529653 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -578.214752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464895 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.629 local terms energy: -154.474848 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -573.338253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771063 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -162.802 Base-Backbone interact. energy: 7.443 local terms energy: -157.951821 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -556.651173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158281 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.577 local terms energy: -142.390297 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -510.558853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.364317 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.033 local terms energy: -133.683459 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -514.300523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.300523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959921 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.798 local terms energy: -141.362182 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -492.220370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006543 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.718 local terms energy: -137.370478 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.443 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -403.963859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.963859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358704 (E_RNA) where: Base-Base interactions energy: -320.570 where: short stacking energy: -108.966 Base-Backbone interact. energy: 3.217 local terms energy: -91.005840 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.749786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080252 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.002 local terms energy: -174.012318 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.118 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -579.779457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961188 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.011 local terms energy: -161.759907 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -580.889834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738788 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.002 local terms energy: -163.027747 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.556 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: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -574.642674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.642674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011620 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.016 local terms energy: -161.692015 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -52.015 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.451076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798012 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.005 local terms energy: -153.483392 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.084 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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -513.214681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.192581 (E_RNA) where: Base-Base interactions energy: -385.746 where: short stacking energy: -147.600 Base-Backbone interact. energy: 1.390 local terms energy: -132.836483 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -36.704 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -543.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.308746 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.003 local terms energy: -134.066017 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -493.786897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390873 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.674 local terms energy: -131.670751 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. 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: -504.886391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020653 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.648 local terms energy: -121.060806 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -41.678 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -428.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.847410 (E_RNA) where: Base-Base interactions energy: -324.551 where: short stacking energy: -112.533 Base-Backbone interact. energy: 2.291 local terms energy: -111.587343 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 5.544 (S_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: 160 Temperature: 0.900000 Total energy: -601.835156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.835156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.920344 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.000 local terms energy: -171.558220 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -580.620491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011345 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.003 local terms energy: -154.973014 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.313226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920680 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.272849 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -574.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695640 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.003 local terms energy: -145.972621 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -569.788886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132764 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.574 local terms energy: -153.923196 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -497.912576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.912576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274710 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.819 local terms energy: -119.661075 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.201 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -543.141816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237419 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.001 local terms energy: -143.085088 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -492.606269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.606269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.764613 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -129.840 Base-Backbone interact. energy: -1.608 local terms energy: -132.483137 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.282 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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -494.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.024269 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.957 local terms energy: -134.847054 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -426.065594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.065594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.033188 (E_RNA) where: Base-Base interactions energy: -310.311 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.324 local terms energy: -120.398186 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 4.968 (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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.125928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400618 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.054 local terms energy: -168.049539 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -52.651 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -584.284282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120841 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.014 local terms energy: -154.145227 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -580.485043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572895 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -159.429 Base-Backbone interact. energy: 2.340 local terms energy: -163.748623 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -565.921001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559092 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.002 local terms energy: -157.555227 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.638 (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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -565.025883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799140 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.043 local terms energy: -151.507566 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -540.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.242202 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.007 local terms energy: -139.322456 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -506.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.655443 (E_RNA) where: Base-Base interactions energy: -365.823 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.200 local terms energy: -142.632387 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -37.917 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -514.486568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.486568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.899293 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -143.792 Base-Backbone interact. energy: 1.195 local terms energy: -134.972064 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -479.243517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.243517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571271 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -140.007 Base-Backbone interact. energy: -1.222 local terms energy: -108.564583 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -423.646899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.646899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.931243 (E_RNA) where: Base-Base interactions energy: -315.773 where: short stacking energy: -113.733 Base-Backbone interact. energy: 0.925 local terms energy: -111.083364 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -604.779109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879348 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -163.797 Base-Backbone interact. energy: 0.315 local terms energy: -170.455035 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -576.793953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854954 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.004 local terms energy: -144.697200 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -574.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117540 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.239 local terms energy: -150.189418 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -571.787912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890171 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.017 local terms energy: -156.134417 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -555.748145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346059 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -157.327 Base-Backbone interact. energy: 0.068 local terms energy: -143.028101 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -564.632810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720223 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.003 local terms energy: -142.721945 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.591 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -517.734622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.822792 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -141.090 Base-Backbone interact. energy: -1.098 local terms energy: -145.302355 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -490.713640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825448 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -130.339 Base-Backbone interact. energy: -1.279 local terms energy: -130.871459 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -499.142674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.142674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989911 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.538 local terms energy: -126.038956 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -38.830 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -418.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.409538 (E_RNA) where: Base-Base interactions energy: -310.557 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.641 local terms energy: -109.211478 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -602.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702093 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.002 local terms energy: -162.151275 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -588.590344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.073596 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.001 local terms energy: -151.887977 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -579.833881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662252 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.003 local terms energy: -160.466362 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -46.996 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -561.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269410 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.001 local terms energy: -146.356535 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -564.685050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160628 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.008 local terms energy: -152.984890 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.219 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -521.317840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430626 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.395 local terms energy: -133.714556 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -551.497012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290125 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.005 local terms energy: -139.550002 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -481.730145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.730145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.262165 (E_RNA) where: Base-Base interactions energy: -359.165 where: short stacking energy: -137.782 Base-Backbone interact. energy: -1.309 local terms energy: -122.788120 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -39.450 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -487.142705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.933011 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -133.182 Base-Backbone interact. energy: 1.503 local terms energy: -121.322481 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -38.601 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -446.427171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.427171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.314705 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.976 local terms energy: -94.843689 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.085596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171747 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.041 local terms energy: -162.215357 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -579.968325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552592 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.000 local terms energy: -154.384154 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -572.206655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.370484 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -149.365689 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -48.316 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: 164 Temperature: 1.050000 Total energy: -580.759080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082991 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.009 local terms energy: -157.039830 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -574.509105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132309 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.043 local terms energy: -162.595841 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -524.176798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.183505 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -139.389 Base-Backbone interact. energy: -1.231 local terms energy: -140.056709 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -546.455834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219031 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.596 local terms energy: -158.495852 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -490.155802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.155802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.231310 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.201 local terms energy: -117.004018 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -35.706 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -487.413156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.413156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.846970 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.885 local terms energy: -125.064704 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -458.185824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.185824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.892679 (E_RNA) where: Base-Base interactions energy: -348.826 where: short stacking energy: -128.421 Base-Backbone interact. energy: 5.042 local terms energy: -116.108106 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -600.887673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042777 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.123 local terms energy: -166.081768 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -49.707 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: 165 Temperature: 0.950000 Total energy: -587.778695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870469 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.000 local terms energy: -158.054501 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -576.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735530 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.003 local terms energy: -157.792052 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.138108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640761 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -151.843849 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -565.627650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984794 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.034 local terms energy: -149.406892 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -546.988457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394389 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.131 local terms energy: -142.330343 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -45.581 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -515.805068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.979406 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -141.280 Base-Backbone interact. energy: 3.559 local terms energy: -135.756357 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -506.335244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.335244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.490974 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -134.865 Base-Backbone interact. energy: -1.736 local terms energy: -131.320965 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -470.661085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.041681 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -126.984 Base-Backbone interact. energy: 4.179 local terms energy: -125.330833 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -455.736953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.736953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.019679 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -121.766 Base-Backbone interact. energy: 1.774 local terms energy: -120.788345 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.279 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -597.145148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340135 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -160.042996 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.842 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -592.690673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281144 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.000 local terms energy: -162.630870 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.373 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -578.900482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394653 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.281 local terms energy: -164.008541 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -577.335620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417215 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.002 local terms energy: -153.043302 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -568.685447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489121 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.012 local terms energy: -150.525860 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.108 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -551.867050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416214 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.304 local terms energy: -144.924068 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -522.666235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.666235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860254 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.499 local terms energy: -129.122102 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -496.191863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.050844 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.994 local terms energy: -130.194202 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.847 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -497.609620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.609620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999063 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.034 local terms energy: -136.214726 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -449.255449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.255449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864636 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.771 local terms energy: -100.881411 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.996495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249121 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.395 local terms energy: -147.869123 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -585.579530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652032 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.002 local terms energy: -160.582709 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.108053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415078 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.005 local terms energy: -154.055601 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -577.485032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008015 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.001 local terms energy: -152.098024 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.676957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131732 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.093 local terms energy: -157.157852 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.793 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: 167 Temperature: 1.150000 Total energy: -564.544342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073262 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.297 local terms energy: -142.260990 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -523.090710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.090710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221835 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -139.407 Base-Backbone interact. energy: 0.355 local terms energy: -132.350686 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -502.364404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.364404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735053 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.619 local terms energy: -130.704427 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -495.393050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.393050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061653 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -136.460 Base-Backbone interact. energy: -1.333 local terms energy: -126.101294 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -417.986406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.986406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.669130 (E_RNA) where: Base-Base interactions energy: -321.347 where: short stacking energy: -107.071 Base-Backbone interact. energy: 0.129 local terms energy: -101.450574 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -583.828286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965010 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.030 local terms energy: -163.433751 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -51.467 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -591.202362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.497911 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.122 local terms energy: -170.096370 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.891 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.292896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704888 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.333 local terms energy: -160.797028 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -48.264 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.724118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.838630 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.241 local terms energy: -148.605951 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.471 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -579.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984047 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.008 local terms energy: -161.288337 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -564.632925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940834 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -152.249210 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -501.270250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.696411 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.759 local terms energy: -125.931471 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.426 (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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -509.033102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.033102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078438 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -140.551 Base-Backbone interact. energy: 2.427 local terms energy: -126.098851 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -490.913640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609232 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.388 local terms energy: -123.503659 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 4.696 (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: 168 Temperature: 1.350000 Total energy: -411.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.556065 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -101.441 Base-Backbone interact. energy: 1.362 local terms energy: -121.489694 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -579.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968500 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.058 local terms energy: -158.737904 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -589.311850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586452 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.003 local terms energy: -158.489416 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -584.666890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143039 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.002 local terms energy: -159.009007 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -563.986728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.704417 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.004 local terms energy: -142.008555 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -574.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294665 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.003 local terms energy: -158.894638 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -557.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477424 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.012 local terms energy: -148.483560 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -497.359003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.405830 (E_RNA) where: Base-Base interactions energy: -357.109 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.346 local terms energy: -141.950813 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -519.413216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.956488 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -133.478 Base-Backbone interact. energy: 0.226 local terms energy: -130.089349 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -495.628907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.628907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320850 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -139.710 Base-Backbone interact. energy: -1.812 local terms energy: -127.161938 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 3.692 (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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -420.447145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.447145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.838346 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -122.067 Base-Backbone interact. energy: 0.095 local terms energy: -118.554360 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -573.564050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997708 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.626 local terms energy: -153.386189 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136399 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.002 local terms energy: -164.809356 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -588.401755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784442 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.003 local terms energy: -162.915461 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.911 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -575.324087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.127837 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.002 local terms energy: -151.787754 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.923 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.051157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311613 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.126 local terms energy: -142.406951 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -577.553766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.892195 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.992072 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -498.514896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.355703 (E_RNA) where: Base-Base interactions energy: -373.941 where: short stacking energy: -121.905 Base-Backbone interact. energy: 0.614 local terms energy: -129.028748 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 3.841 (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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -508.222253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.887360 (E_RNA) where: Base-Base interactions energy: -380.087 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.292 local terms energy: -129.492004 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.850956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.850956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775730 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.252 local terms energy: -117.963957 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -433.611199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.611199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.897565 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -117.638 Base-Backbone interact. energy: 1.445 local terms energy: -117.675996 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -577.507638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501996 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.001 local terms energy: -159.297239 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -587.357488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533807 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.130 local terms energy: -151.914892 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.227 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: 171 Temperature: 1.000000 Total energy: -585.384384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542441 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.006 local terms energy: -155.949629 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.817 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -574.037479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630513 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.592 local terms energy: -155.216817 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.440 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: 171 Temperature: 1.100000 Total energy: -566.805487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108337 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.136 local terms energy: -149.496847 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.206 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -561.859463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195083 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.000 local terms energy: -151.777356 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -503.080721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.080721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084191 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.627 local terms energy: -122.749415 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.663 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -501.702472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026922 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.569 local terms energy: -125.467456 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -484.206004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.206004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717276 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -133.473 Base-Backbone interact. energy: 0.059 local terms energy: -132.943001 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 6.511 (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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -432.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.055151 (E_RNA) where: Base-Base interactions energy: -328.452 where: short stacking energy: -110.725 Base-Backbone interact. energy: 0.125 local terms energy: -107.728836 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -589.656312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955134 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.024 local terms energy: -156.547599 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.341 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -583.599619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914150 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.006 local terms energy: -165.691744 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.106 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.201892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880217 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.044 local terms energy: -159.983710 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -580.744369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337492 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.043 local terms energy: -158.503156 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.633 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -571.298321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368409 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.000 local terms energy: -148.828403 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -570.016167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177569 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.000 local terms energy: -144.127902 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -495.023969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.023969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.704554 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -137.721 Base-Backbone interact. energy: 0.130 local terms energy: -116.959990 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -495.065046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.065046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258638 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.542 local terms energy: -134.878024 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -492.586787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704093 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -133.394 Base-Backbone interact. energy: -1.038 local terms energy: -119.112042 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -421.844161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.844161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.527922 (E_RNA) where: Base-Base interactions energy: -313.456 where: short stacking energy: -113.885 Base-Backbone interact. energy: 0.221 local terms energy: -110.293389 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -590.194595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250019 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.002 local terms energy: -159.750346 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -592.956954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220466 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.003 local terms energy: -163.385469 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -587.082041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317076 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.005 local terms energy: -164.634123 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -581.422986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753051 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.000 local terms energy: -162.517820 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -570.403957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062431 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.002 local terms energy: -154.141768 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -561.203021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.203021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594620 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -162.295 Base-Backbone interact. energy: 0.719 local terms energy: -144.001772 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.296 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: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -517.429467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365646 (E_RNA) where: Base-Base interactions energy: -383.242 where: short stacking energy: -140.746 Base-Backbone interact. energy: 0.583 local terms energy: -139.706185 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 4.936 (S_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: 173 Temperature: 1.250000 Total energy: -503.488530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.488530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.027578 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.804 local terms energy: -133.306868 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -490.302440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.302440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.696280 (E_RNA) where: Base-Base interactions energy: -359.350 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.405 local terms energy: -134.941387 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -38.797 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -436.211840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.211840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.515033 (E_RNA) where: Base-Base interactions energy: -327.401 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.391 local terms energy: -110.723709 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -599.450426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.659451 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.001 local terms energy: -171.202954 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734088 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.043 local terms energy: -166.254134 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -586.671245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880515 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.004 local terms energy: -167.777664 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -52.142 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -569.765951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963324 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.042 local terms energy: -161.117095 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.557 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -568.315982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738040 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.035 local terms energy: -144.302226 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -561.777769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671460 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.000 local terms energy: -156.759624 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.362 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -515.268975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539934 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.818 local terms energy: -131.284727 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.858 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -496.789197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583745 (E_RNA) where: Base-Base interactions energy: -368.162 where: short stacking energy: -134.429 Base-Backbone interact. energy: -1.027 local terms energy: -129.394616 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.795 (S_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: 174 Temperature: 1.300000 Total energy: -489.317011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558573 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -130.162 Base-Backbone interact. energy: 1.855 local terms energy: -124.234933 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -436.724003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.724003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.417150 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.985 local terms energy: -115.061806 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -603.464795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.589995 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.008 local terms energy: -168.965298 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -597.431736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.431736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445451 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.001 local terms energy: -161.286665 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -582.592657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944766 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.575 local terms energy: -155.182626 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -571.098419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.496026 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.017 local terms energy: -142.629497 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -574.848925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035098 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -150.372384 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -557.207422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637520 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.006 local terms energy: -155.214553 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -508.363093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.363093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845969 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -140.501 Base-Backbone interact. energy: 1.653 local terms energy: -132.172280 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -512.849349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.849349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068154 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.198 local terms energy: -129.783505 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -493.778374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.778374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.889861 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -123.096 Base-Backbone interact. energy: 0.062 local terms energy: -126.531488 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.827 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -423.899853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.899853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.472672 (E_RNA) where: Base-Base interactions energy: -325.293 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.053 local terms energy: -102.126978 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.894110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066634 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.734 local terms energy: -164.470497 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.177 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -595.905493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008327 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.001 local terms energy: -171.102436 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.408127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027534 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.212 local terms energy: -169.984199 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -580.709616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090540 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.315 local terms energy: -154.405605 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -570.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793874 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -145.944564 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.740 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -569.192740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799383 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.239 local terms energy: -159.501379 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -507.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519901 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.467 local terms energy: -124.314625 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -38.339 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -509.218535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.218535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227373 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.078 local terms energy: -131.621878 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 5.009 (S_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: 176 Temperature: 1.300000 Total energy: -486.521535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.521535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.522227 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -138.778 Base-Backbone interact. energy: -1.549 local terms energy: -116.759125 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -437.079662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.079662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.494055 (E_RNA) where: Base-Base interactions energy: -336.795 where: short stacking energy: -110.691 Base-Backbone interact. energy: 1.181 local terms energy: -103.879675 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -598.741412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.741412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126963 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.002 local terms energy: -169.021085 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -594.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245594 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -164.000013 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.667 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -590.489273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.489273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705700 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.005 local terms energy: -167.166464 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.358 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -576.639618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039406 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.003 local terms energy: -157.846906 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -573.919424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217828 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.238 local terms energy: -157.285857 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -567.153058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478866 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.000 local terms energy: -140.562630 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -511.101374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244032 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.276 local terms energy: -130.854776 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 4.143 (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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -486.839199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.453708 (E_RNA) where: Base-Base interactions energy: -353.128 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.795 local terms energy: -136.531307 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -486.116459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.116459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935168 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.365 local terms energy: -117.640065 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 4.819 (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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -425.668883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.668883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.418079 (E_RNA) where: Base-Base interactions energy: -317.209 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.034 local terms energy: -112.925938 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.544216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814613 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.002 local terms energy: -162.141264 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -596.718187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.718187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978752 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.571094 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -581.013733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244743 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.001 local terms energy: -157.276548 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.931 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -579.709206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127712 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.318 local terms energy: -159.687385 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.419 (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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -567.371462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577421 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.002 local terms energy: -155.591013 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -564.460984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.460984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573820 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.000 local terms energy: -147.970630 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -491.182164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.182164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572536 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -135.987 Base-Backbone interact. energy: 1.297 local terms energy: -122.270233 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -520.475258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.524906 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.563 local terms energy: -140.883545 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -512.185943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.185943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377429 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -138.270 Base-Backbone interact. energy: -1.358 local terms energy: -136.149430 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -420.827749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.827749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.581390 (E_RNA) where: Base-Base interactions energy: -334.337 where: short stacking energy: -108.728 Base-Backbone interact. energy: 2.636 local terms energy: -92.147741 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -7.550 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -600.139314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185901 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.003 local terms energy: -170.476536 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.107 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -594.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722873 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.012 local terms energy: -157.332796 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -586.995667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448650 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.002 local terms energy: -162.008320 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -580.742805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287435 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.076 local terms energy: -163.554709 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -570.500722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343916 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.158 local terms energy: -152.938380 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -568.947740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222784 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.643 local terms energy: -146.484937 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -50.785 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -498.594566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157753 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -129.797 Base-Backbone interact. energy: 2.866 local terms energy: -140.632017 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -506.092007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395190 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.319 local terms energy: -126.433765 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -500.911590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.911590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.874478 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.319 local terms energy: -131.009811 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -410.970008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.970008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.513472 (E_RNA) where: Base-Base interactions energy: -322.503 where: short stacking energy: -118.513 Base-Backbone interact. energy: 0.686 local terms energy: -93.761875 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 4.543 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.094454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418706 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.000 local terms energy: -171.349317 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.149 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -597.975517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156245 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.001 local terms energy: -172.491078 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -583.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294063 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.463 local terms energy: -157.241869 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.356045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056086 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.123 local terms energy: -161.979409 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.853 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -572.542030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047717 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.042 local terms energy: -160.004912 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -557.998583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813696 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.011 local terms energy: -141.316224 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.985 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -523.744622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764328 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -139.410 Base-Backbone interact. energy: 2.196 local terms energy: -136.568414 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -490.614616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.614616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410077 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.895 local terms energy: -131.952134 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.795 (S_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: 180 Temperature: 1.300000 Total energy: -489.840487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.742351 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.582 local terms energy: -133.161868 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -403.951662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.951662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.573608 (E_RNA) where: Base-Base interactions energy: -306.000 where: short stacking energy: -104.183 Base-Backbone interact. energy: -0.482 local terms energy: -103.004368 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -598.037494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.120799 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.003 local terms energy: -166.886359 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.598 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -580.676355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978972 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.046 local terms energy: -153.925075 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -587.336062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574447 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -161.653120 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.176 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -572.852630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038908 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.003 local terms energy: -149.294038 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -574.838904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517675 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.017 local terms energy: -146.483661 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.397 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -564.043011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344967 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.014 local terms energy: -149.018252 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -516.400174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418898 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -132.774 Base-Backbone interact. energy: -1.634 local terms energy: -128.945958 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.622 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -467.465367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.465367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.724700 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -122.853 Base-Backbone interact. energy: 0.607 local terms energy: -119.110359 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -33.587 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -484.261015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.261015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285935 (E_RNA) where: Base-Base interactions energy: -350.766 where: short stacking energy: -122.975 Base-Backbone interact. energy: 1.197 local terms energy: -141.717438 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -401.421275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.421275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.414943 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.946 local terms energy: -103.126173 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -599.373172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607319 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.907095 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -592.523419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076552 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.001 local terms energy: -155.777068 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -580.903110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.030242 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.041 local terms energy: -152.096831 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.625926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365444 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.010 local terms energy: -157.658554 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -555.243277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.243277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856946 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -155.543 Base-Backbone interact. energy: 0.017 local terms energy: -145.646029 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -571.515132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.798097 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.021 local terms energy: -151.137206 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -513.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.922795 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.405 local terms energy: -130.075207 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -483.298151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.298151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727635 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.359 local terms energy: -125.304510 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 3.429 (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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -426.303307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.303307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.785610 (E_RNA) where: Base-Base interactions energy: -307.708 where: short stacking energy: -110.098 Base-Backbone interact. energy: -0.344 local terms energy: -123.733496 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -445.254273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.224682 (E_RNA) where: Base-Base interactions energy: -350.708 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.399 local terms energy: -98.117800 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.575730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900669 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.000 local terms energy: -158.863417 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.335 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -585.339539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680315 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.042 local terms energy: -166.818203 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -590.738616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011573 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.041 local terms energy: -159.901148 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.881867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103875 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.153 local terms energy: -160.102275 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.323 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -565.879950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122106 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.001 local terms energy: -160.896774 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -562.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318205 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.314 local terms energy: -148.294613 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -512.766385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368273 (E_RNA) where: Base-Base interactions energy: -379.663 where: short stacking energy: -139.036 Base-Backbone interact. energy: 2.893 local terms energy: -139.999755 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -437.483241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.745968 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.862 local terms energy: -109.953652 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -492.668744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.668744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.605530 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.919 local terms energy: -115.749748 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 5.937 (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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -466.282437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.282437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.139649 (E_RNA) where: Base-Base interactions energy: -357.477 where: short stacking energy: -132.280 Base-Backbone interact. energy: -1.976 local terms energy: -112.687017 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 5.857 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -600.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579876 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.001 local terms energy: -160.070892 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -594.043552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391094 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.003 local terms energy: -157.663326 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -590.381212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760203 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.169 local terms energy: -155.943164 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -50.833 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -569.621014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871966 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.002 local terms energy: -150.873017 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -559.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486923 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.044 local terms energy: -150.339009 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -554.846432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196394 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.085 local terms energy: -146.525547 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -509.927264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.636314 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.245 local terms energy: -125.270680 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -450.863612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.863612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.014841 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -121.524 Base-Backbone interact. energy: 1.231 local terms energy: -112.778235 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -505.374250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478819 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -140.005 Base-Backbone interact. energy: 2.804 local terms energy: -134.296397 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 4.105 (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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -467.549776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.549776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.551005 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.973 local terms energy: -126.897969 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -36.732 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -596.580075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721200 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.238 local terms energy: -161.502805 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.436 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -599.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415113 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.007 local terms energy: -162.320443 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.752 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -590.861698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350467 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.123 local terms energy: -172.752033 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -569.605398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085396 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.001 local terms energy: -155.761520 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -560.683460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771160 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.005 local terms energy: -145.014380 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -563.962616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206646 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -167.415 Base-Backbone interact. energy: 0.948 local terms energy: -140.266680 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -500.526467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.903218 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -133.671 Base-Backbone interact. energy: 0.024 local terms energy: -133.219556 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 3.377 (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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -478.181961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.632669 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.425 local terms energy: -125.694219 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -467.427282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.427282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456818 (E_RNA) where: Base-Base interactions energy: -347.988 where: short stacking energy: -114.683 Base-Backbone interact. energy: 0.565 local terms energy: -122.034660 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -478.564095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.564095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.820454 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -134.453 Base-Backbone interact. energy: 4.873 local terms energy: -125.086311 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -592.706511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005002 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.218 local terms energy: -159.323633 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -592.513304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985424 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.000 local terms energy: -162.730377 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.907 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -580.523997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747693 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.002 local terms energy: -157.113276 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -574.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110488 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.000 local terms energy: -153.410114 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -559.769806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.628473 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.158 local terms energy: -148.282113 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -563.165924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329664 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.246 local terms energy: -148.913284 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -510.676935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.954949 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -144.356 Base-Backbone interact. energy: 5.480 local terms energy: -131.735906 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 6.278 (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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -499.156320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.156320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.678650 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -138.343 Base-Backbone interact. energy: 0.502 local terms energy: -128.345677 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -38.652 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -484.397459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.397459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.491839 (E_RNA) where: Base-Base interactions energy: -359.256 where: short stacking energy: -130.485 Base-Backbone interact. energy: 0.614 local terms energy: -128.849384 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 3.094 (S_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: 186 Temperature: 1.350000 Total energy: -441.773353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757557 (E_RNA) where: Base-Base interactions energy: -331.397 where: short stacking energy: -118.812 Base-Backbone interact. energy: 3.022 local terms energy: -116.674027 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -594.830103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146453 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.003 local terms energy: -161.346370 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -596.129774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.324309 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.123 local terms energy: -161.307733 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.501 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -586.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574023 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.001 local terms energy: -154.964277 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -565.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040947 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.014 local terms energy: -150.780277 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.178 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.390549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893566 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.002 local terms energy: -150.089375 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -50.348 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: 187 Temperature: 1.150000 Total energy: -565.155912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000277 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.002 local terms energy: -145.573041 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.637 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -492.762359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.762359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.752131 (E_RNA) where: Base-Base interactions energy: -370.508 where: short stacking energy: -133.038 Base-Backbone interact. energy: 0.422 local terms energy: -124.666071 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -488.480793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.480793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.392436 (E_RNA) where: Base-Base interactions energy: -365.990 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.697 local terms energy: -122.705779 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -485.994455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578960 (E_RNA) where: Base-Base interactions energy: -362.168 where: short stacking energy: -136.544 Base-Backbone interact. energy: 1.725 local terms energy: -129.135375 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -438.189174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.118841 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.320 local terms energy: -106.997157 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -595.170096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563554 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.414 local terms energy: -161.133227 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -588.741544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905367 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.004 local terms energy: -166.113843 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.723 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -573.170566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550996 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.592 local terms energy: -157.303064 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -579.571643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176084 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.026 local terms energy: -163.855895 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -571.488243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776820 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.000 local terms energy: -155.547072 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.833 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -554.885530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489869 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.006 local terms energy: -144.970358 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -48.220 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -502.189759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.585898 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -138.544 Base-Backbone interact. energy: 0.948 local terms energy: -129.941793 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -501.145893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.363872 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.024 local terms energy: -129.437705 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.948 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -489.912510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673172 (E_RNA) where: Base-Base interactions energy: -361.761 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.827 local terms energy: -133.739096 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -438.577488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.577488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.840971 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -109.423 Base-Backbone interact. energy: 0.487 local terms energy: -121.951923 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -600.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442320 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.003 local terms energy: -160.725576 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -585.896876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127817 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.010 local terms energy: -160.801215 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -585.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770423 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.003 local terms energy: -164.867090 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -579.884976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085797 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.002 local terms energy: -157.507135 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -571.331083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.516978 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.911463 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.828 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -519.614018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.335588 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.319 local terms energy: -133.592527 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -553.204326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856308 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.002 local terms energy: -145.811920 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -45.824 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -494.706445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.218897 (E_RNA) where: Base-Base interactions energy: -376.269 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.544 local terms energy: -122.405852 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -481.971273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.971273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.332279 (E_RNA) where: Base-Base interactions energy: -360.492 where: short stacking energy: -137.763 Base-Backbone interact. energy: 3.777 local terms energy: -129.617054 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 4.361 (S_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: 189 Temperature: 1.350000 Total energy: -448.797933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436198 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.132 local terms energy: -113.542516 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -596.642286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709719 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -158.318846 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -594.914731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225471 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.008 local terms energy: -163.227447 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.232 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -588.472279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602839 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.112799 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -577.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478380 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.004 local terms energy: -162.008320 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.263201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672688 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -156.523737 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -502.937676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.937676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.815264 (E_RNA) where: Base-Base interactions energy: -371.298 where: short stacking energy: -132.712 Base-Backbone interact. energy: -0.642 local terms energy: -132.874823 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -34.275 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -563.608641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962383 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.006 local terms energy: -146.485040 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.132 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -501.216250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503662 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.533 local terms energy: -133.126141 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -460.454987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.454987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.701177 (E_RNA) where: Base-Base interactions energy: -344.835 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.491 local terms energy: -116.375493 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -32.868 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -476.729865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.727836 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -121.814 Base-Backbone interact. energy: 1.587 local terms energy: -124.141208 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.880 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: 191 Temperature: 0.900000 Total energy: -600.959119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662292 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.000 local terms energy: -170.211881 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -50.353 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -590.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.252961 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.002 local terms energy: -157.235345 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -51.271 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -578.984186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145110 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.001 local terms energy: -153.440917 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -585.937916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263647 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.002 local terms energy: -169.615881 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.783307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604257 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.002 local terms energy: -157.554180 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -557.679582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990422 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.005 local terms energy: -140.441574 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.883 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -505.605908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.605908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170566 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -137.702 Base-Backbone interact. energy: 0.285 local terms energy: -122.833238 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -481.158154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.158154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.961162 (E_RNA) where: Base-Base interactions energy: -354.795 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.171 local terms energy: -128.995250 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -497.283591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886052 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.377 local terms energy: -120.459423 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -479.899152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.899152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.656718 (E_RNA) where: Base-Base interactions energy: -356.959 where: short stacking energy: -130.655 Base-Backbone interact. energy: -1.377 local terms energy: -124.321097 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.151738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600749 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.003 local terms energy: -160.296152 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -51.329 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -599.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935903 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.122 local terms energy: -164.123903 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.121 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -590.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255346 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.914710 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.420 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -574.979776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.979776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581633 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.015 local terms energy: -146.970932 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -574.309248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541436 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.008 local terms energy: -153.801230 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -571.250707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802914 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.010 local terms energy: -148.749029 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.888 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -515.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.159712 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -139.317 Base-Backbone interact. energy: 0.940 local terms energy: -134.049801 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -497.805060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.368930 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -133.371 Base-Backbone interact. energy: 1.299 local terms energy: -137.098904 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -494.093240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.093240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.444669 (E_RNA) where: Base-Base interactions energy: -351.325 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.609 local terms energy: -147.510389 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -457.385860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.385860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.506473 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.428 local terms energy: -115.170345 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -594.400852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511773 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.241 local terms energy: -157.952792 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.596 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.079743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202311 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -168.401 Base-Backbone interact. energy: 0.548 local terms energy: -160.889119 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -586.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517955 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.002 local terms energy: -163.105262 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -574.689935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042972 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -152.666984 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.678 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -572.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303180 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -156.755 Base-Backbone interact. energy: 0.466 local terms energy: -159.195405 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -561.063492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408946 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.000 local terms energy: -146.634766 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -519.171029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.171029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.274134 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.075 local terms energy: -127.388380 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -39.244 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -492.427353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628812 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -136.085 Base-Backbone interact. energy: 0.672 local terms energy: -127.287410 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -37.670 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: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -491.701272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.701272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.333732 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.335 local terms energy: -129.199071 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -458.018717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.018717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.246717 (E_RNA) where: Base-Base interactions energy: -332.036 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.419 local terms energy: -129.791845 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -593.052298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088863 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.691933 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.543397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682510 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.001 local terms energy: -159.240281 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.907 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -587.062132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594880 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.009 local terms energy: -149.726553 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -578.148241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938345 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.003 local terms energy: -159.280143 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.774 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -571.964962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190438 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -153.688543 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.515 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -570.170750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286686 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -161.410 Base-Backbone interact. energy: 0.009 local terms energy: -151.191231 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -537.711962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640404 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.109 local terms energy: -144.261866 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -495.560799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.560799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798987 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -139.438 Base-Backbone interact. energy: 0.977 local terms energy: -130.409043 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -482.482619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.482619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898826 (E_RNA) where: Base-Base interactions energy: -366.683 where: short stacking energy: -134.416 Base-Backbone interact. energy: 0.370 local terms energy: -118.585547 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.711 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -482.001867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.215942 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -130.107 Base-Backbone interact. energy: 0.399 local terms energy: -129.190073 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -586.242550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600215 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.321 local terms energy: -155.887770 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -593.760558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628670 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.005 local terms energy: -163.744672 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.786 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: 195 Temperature: 1.000000 Total energy: -582.317578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578975 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.002 local terms energy: -162.001685 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.939 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -574.330309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880410 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.584 local terms energy: -154.019957 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.007 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.848054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084623 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.001 local terms energy: -157.460641 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.274967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637842 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.302 local terms energy: -156.601024 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.632 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -513.761478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.761478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.575407 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -127.433 Base-Backbone interact. energy: 0.264 local terms energy: -133.495946 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -504.582284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.582284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887171 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -140.496 Base-Backbone interact. energy: 0.336 local terms energy: -129.980462 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092399 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -132.703 Base-Backbone interact. energy: 0.676 local terms energy: -130.961900 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -501.359088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145290 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -142.195 Base-Backbone interact. energy: 0.622 local terms energy: -119.376375 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.106 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -594.193945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351009 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.001 local terms energy: -156.874637 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -590.926796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273743 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.004 local terms energy: -158.685489 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.211 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -598.509339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086158 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.002 local terms energy: -167.319429 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -587.427564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885249 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.000 local terms energy: -160.405465 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -575.025485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424542 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.003 local terms energy: -157.330853 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -563.417724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.417724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038665 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.041 local terms energy: -151.018354 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -498.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411150 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.003 local terms energy: -141.776914 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -504.758318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.758318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191716 (E_RNA) where: Base-Base interactions energy: -360.028 where: short stacking energy: -140.394 Base-Backbone interact. energy: 0.633 local terms energy: -148.796674 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -456.589239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.589239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.777264 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -123.138 Base-Backbone interact. energy: 0.238 local terms energy: -121.874822 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -481.478029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.478029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041574 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -129.513 Base-Backbone interact. energy: 1.385 local terms energy: -128.588627 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025897 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -163.260886 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.346 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -588.502876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704731 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.007 local terms energy: -159.240974 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.600900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032459 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.088 local terms energy: -156.153821 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -584.537524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120870 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.103 local terms energy: -155.952551 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -49.531 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -571.888259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633956 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.000 local terms energy: -154.911495 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -567.188129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429167 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.001 local terms energy: -148.405544 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -510.470643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.461568 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.409 local terms energy: -131.447257 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.666 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -498.382306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.920087 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -135.429 Base-Backbone interact. energy: 0.243 local terms energy: -129.055592 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -471.069469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.069469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750748 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.689 local terms energy: -128.258997 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -476.522265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.522265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.095086 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.519 local terms energy: -125.845993 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -593.974746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432958 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -162.487 Base-Backbone interact. energy: 0.284 local terms energy: -166.304264 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -581.357469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862496 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.022 local terms energy: -153.265238 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.336 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -578.502636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934665 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.002 local terms energy: -157.635859 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -569.465354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502680 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.003 local terms energy: -153.086787 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.014 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -562.780554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416169 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.002 local terms energy: -147.349810 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -574.312555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165585 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.002 local terms energy: -157.976363 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -522.912151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549283 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -143.041 Base-Backbone interact. energy: 0.370 local terms energy: -147.597677 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -502.376536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.522349 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -140.960 Base-Backbone interact. energy: 3.034 local terms energy: -131.967845 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -458.679596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.679596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.324488 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -129.809 Base-Backbone interact. energy: 0.114 local terms energy: -109.339395 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -432.626034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.626034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.474098 (E_RNA) where: Base-Base interactions energy: -320.084 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.084 local terms energy: -119.306085 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -597.109972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217201 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.041 local terms energy: -160.257280 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.992 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577370 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.415743 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -584.646723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749772 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.053 local terms energy: -166.227053 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -576.683670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211217 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.003 local terms energy: -145.330740 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -571.901301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220959 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.000 local terms energy: -160.338110 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -531.853396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.633763 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -144.698 Base-Backbone interact. energy: 0.247 local terms energy: -146.836905 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -566.726515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415839 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.008 local terms energy: -154.569088 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -491.124907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.124907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827622 (E_RNA) where: Base-Base interactions energy: -369.188 where: short stacking energy: -131.399 Base-Backbone interact. energy: -0.989 local terms energy: -123.650806 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -35.449 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -475.720585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.720585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878716 (E_RNA) where: Base-Base interactions energy: -360.869 where: short stacking energy: -126.299 Base-Backbone interact. energy: 0.845 local terms energy: -117.854683 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.772 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -437.210653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.210653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.416046 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -111.228 Base-Backbone interact. energy: -0.239 local terms energy: -118.733854 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -28.695 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.708998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396652 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.005 local terms energy: -162.474500 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -588.831123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351523 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.639391 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.520 (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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -585.903033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420907 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.000 local terms energy: -157.162069 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.262 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -576.270163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729661 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.005 local terms energy: -164.250247 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.102 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: 200 Temperature: 1.100000 Total energy: -531.371563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073855 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -141.439 Base-Backbone interact. energy: 1.030 local terms energy: -139.891946 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.807585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272881 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.009 local terms energy: -157.378300 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -564.622905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845984 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.001 local terms energy: -151.203658 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -488.118551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.531904 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -136.515 Base-Backbone interact. energy: 1.390 local terms energy: -120.292440 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -479.751648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.080588 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -130.961 Base-Backbone interact. energy: -1.864 local terms energy: -112.789847 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -37.606 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -451.887288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.887288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.489945 (E_RNA) where: Base-Base interactions energy: -339.902 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.311 local terms energy: -116.276231 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -31.603 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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -593.069402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375074 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.003 local terms energy: -165.088885 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -596.702916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605311 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.002 local terms energy: -176.496767 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -577.292625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598359 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.004 local terms energy: -151.876130 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -46.971 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -588.347734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711474 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.630 local terms energy: -162.437177 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -53.247 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -525.242975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908486 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -140.774 Base-Backbone interact. energy: 4.747 local terms energy: -140.807447 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -37.794 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -568.893531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409394 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.042 local terms energy: -149.985876 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.689 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: 201 Temperature: 1.200000 Total energy: -557.286606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580436 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.008 local terms energy: -139.391454 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -484.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.022292 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.255 local terms energy: -135.104000 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -497.733528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.733528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.310252 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -131.632 Base-Backbone interact. energy: 0.024 local terms energy: -128.411864 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -467.508093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.508093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029329 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -131.640 Base-Backbone interact. energy: 1.164 local terms energy: -111.164182 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -603.544864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.741829 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.001 local terms energy: -167.279093 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -590.859712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158549 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.002 local terms energy: -158.977856 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.115 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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.361105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.361105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702749 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.864492 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -575.194474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749281 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.002 local terms energy: -146.469866 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -48.920 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -571.515132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258230 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.240 local terms energy: -158.756462 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -512.401035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.401035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123946 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -143.556 Base-Backbone interact. energy: 1.148 local terms energy: -134.742394 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -546.020105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198276 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.001 local terms energy: -138.491959 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -503.153473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.486428 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -134.396 Base-Backbone interact. energy: 0.789 local terms energy: -130.640556 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -497.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.171458 (E_RNA) where: Base-Base interactions energy: -366.864 where: short stacking energy: -139.266 Base-Backbone interact. energy: 0.050 local terms energy: -133.357304 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -476.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.604390 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -126.969 Base-Backbone interact. energy: 1.196 local terms energy: -121.917089 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -608.161451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369864 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.156 local terms energy: -172.208065 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.458 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -595.702761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981005 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.000 local terms energy: -164.181400 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -587.234073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613750 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.006 local terms energy: -151.962296 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.691372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503255 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.659 local terms energy: -161.823876 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.413 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -570.297769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579107 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.001 local terms energy: -154.253454 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.772 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -560.417219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026900 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.122 local terms energy: -140.530212 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -507.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.045944 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -140.996 Base-Backbone interact. energy: 0.519 local terms energy: -128.482925 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -493.801991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.801991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.790535 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.473 local terms energy: -135.143309 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -485.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.111869 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -127.317 Base-Backbone interact. energy: 1.220 local terms energy: -119.222678 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -478.475666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.475666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.228649 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.346 local terms energy: -128.195821 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.639 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -598.601840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187186 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.005 local terms energy: -169.545722 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -595.056308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.056308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506540 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.414 local terms energy: -159.871975 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.573451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953814 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.156 local terms energy: -156.793888 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -578.091705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489150 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.015624 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.581 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.544329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009145 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.001 local terms energy: -155.025366 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -560.078370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763564 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.001 local terms energy: -148.323817 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -511.039305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.048290 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -137.716 Base-Backbone interact. energy: 1.129 local terms energy: -151.353436 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -506.003113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.003113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.685588 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -146.138 Base-Backbone interact. energy: 2.913 local terms energy: -130.535024 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -497.858014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.767647 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.685 local terms energy: -134.855349 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -472.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.091382 (E_RNA) where: Base-Base interactions energy: -365.334 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.128 local terms energy: -109.630132 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 2.235 (S_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: 205 Temperature: 0.900000 Total energy: -596.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811214 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.242 local terms energy: -163.126148 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419164 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.218 local terms energy: -172.851878 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -53.098 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -582.527054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846143 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.107371 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -582.275134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043576 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.003 local terms energy: -156.783719 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -565.946619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429949 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.161 local terms energy: -146.054502 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -563.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719357 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.002 local terms energy: -134.835399 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -46.563 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -515.544847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.544847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.407632 (E_RNA) where: Base-Base interactions energy: -378.200 where: short stacking energy: -139.637 Base-Backbone interact. energy: 2.953 local terms energy: -142.160908 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -40.394 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -500.447337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.447337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.955404 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.905 local terms energy: -135.035535 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -480.243744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.233624 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.469 local terms energy: -125.404658 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -477.885548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.885548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.333009 (E_RNA) where: Base-Base interactions energy: -351.983 where: short stacking energy: -119.030 Base-Backbone interact. energy: 0.016 local terms energy: -131.366195 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 5.447 (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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -595.670069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471487 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.003 local terms energy: -166.103392 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -593.198094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491394 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.134802 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -51.135 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: 206 Temperature: 1.000000 Total energy: -573.430682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757358 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.001 local terms energy: -157.021004 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.260442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463369 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.001 local terms energy: -146.547878 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.153360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.296904 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.049 local terms energy: -149.279882 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -560.158601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258117 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.043 local terms energy: -144.753734 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.766 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -506.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.193109 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -132.500 Base-Backbone interact. energy: -0.834 local terms energy: -132.901763 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -481.353219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.632619 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -130.404 Base-Backbone interact. energy: 0.888 local terms energy: -122.173373 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -484.847517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.566295 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -130.454 Base-Backbone interact. energy: -1.600 local terms energy: -121.601510 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -482.501683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.501683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972526 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.063 local terms energy: -131.341278 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 7.471 (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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -598.526231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747897 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.001 local terms energy: -171.722168 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -578.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619470 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.004 local terms energy: -159.307714 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.450211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.450211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097717 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.048 local terms energy: -162.339565 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.710 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -577.863876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066666 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.238 local terms energy: -152.736025 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -572.947621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086460 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.000 local terms energy: -156.267033 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -556.874985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175637 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.004 local terms energy: -144.683980 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.465 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -491.143314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.143314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450846 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.222 local terms energy: -127.687800 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 4.308 (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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -498.000047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070799 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.484 local terms energy: -140.740490 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 3.071 (S_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: 207 Temperature: 1.300000 Total energy: -488.526463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720070 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -128.693 Base-Backbone interact. energy: 1.492 local terms energy: -131.496154 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. 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: -476.910233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.910233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109545 (E_RNA) where: Base-Base interactions energy: -340.544 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.288 local terms energy: -138.277213 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -592.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834386 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.165 local terms energy: -157.806041 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -592.791387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535122 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.001 local terms energy: -158.171344 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.263 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -589.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.380192 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.008 local terms energy: -157.432430 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -579.070026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368895 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.001 local terms energy: -145.147247 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.793304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122770 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.002 local terms energy: -159.807307 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -554.202325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.202325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.808032 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.002 local terms energy: -136.200393 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -44.772 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -502.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.322258 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -136.795 Base-Backbone interact. energy: 0.122 local terms energy: -116.041095 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -488.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266148 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -137.575 Base-Backbone interact. energy: 0.428 local terms energy: -128.186827 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -479.215912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.067469 (E_RNA) where: Base-Base interactions energy: -368.170 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.043 local terms energy: -115.853544 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -479.102035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.102035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.927231 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.269 local terms energy: -116.969042 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 4.825 (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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -595.106517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175780 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.007 local terms energy: -159.825114 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.619 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -595.260692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.260692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635043 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.000 local terms energy: -158.194498 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -51.650 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.535918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671028 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.000 local terms energy: -157.699014 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -576.905467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261299 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.002 local terms energy: -158.013323 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.905 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -572.438885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834549 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.010 local terms energy: -150.762725 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.536 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -556.259379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096738 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.003 local terms energy: -146.978682 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -517.623948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.169005 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.302 local terms energy: -134.976141 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -493.296737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595508 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -138.470 Base-Backbone interact. energy: 0.959 local terms energy: -127.245230 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -465.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341084 (E_RNA) where: Base-Base interactions energy: -348.106 where: short stacking energy: -125.031 Base-Backbone interact. energy: 0.611 local terms energy: -125.846160 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -454.469561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.317831 (E_RNA) where: Base-Base interactions energy: -340.068 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.414 local terms energy: -115.836252 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.452567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789050 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.000 local terms energy: -165.080698 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -584.027295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566567 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -157.814 Base-Backbone interact. energy: 0.970 local terms energy: -165.572025 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -578.179897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147205 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.458 local terms energy: -155.059676 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -575.756527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945521 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -152.416648 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -579.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.772833 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.123 local terms energy: -157.591370 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -46.648 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -548.864647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738218 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.650 local terms energy: -136.690458 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -504.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812354 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -134.913 Base-Backbone interact. energy: 1.484 local terms energy: -135.396745 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -509.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.278723 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.636 local terms energy: -134.877673 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -474.386586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.386586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.532901 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -120.033 Base-Backbone interact. energy: 1.627 local terms energy: -121.835783 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -476.184627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306209 (E_RNA) where: Base-Base interactions energy: -352.171 where: short stacking energy: -125.574 Base-Backbone interact. energy: 1.922 local terms energy: -131.057833 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -595.634739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.634739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256173 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.280 local terms energy: -157.884621 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -578.106957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117355 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.043 local terms energy: -147.729981 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -577.096819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614098 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.048 local terms energy: -153.417492 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -564.026522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.349694 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -149.376725 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -572.276637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377184 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.002 local terms energy: -150.988424 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -501.114817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562289 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.076 local terms energy: -135.523676 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -35.743 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: 211 Temperature: 1.200000 Total energy: -539.728740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.728740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383199 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -147.833 Base-Backbone interact. energy: 1.196 local terms energy: -142.018857 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.089913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599284 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -136.964 Base-Backbone interact. energy: 1.016 local terms energy: -135.501943 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -498.312717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651176 (E_RNA) where: Base-Base interactions energy: -380.904 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.310 local terms energy: -122.436723 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -479.468421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.468421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.042744 (E_RNA) where: Base-Base interactions energy: -358.478 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.028 local terms energy: -123.536139 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -600.569031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760235 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -163.746444 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -581.503730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738597 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.085 local terms energy: -160.208028 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -580.223974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407304 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.008 local terms energy: -155.131115 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -568.892760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829854 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.001 local terms energy: -152.287920 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.771 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -569.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779992 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.575 local terms energy: -152.311567 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -51.292 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -498.481656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.048662 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.066 local terms energy: -131.456049 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -547.638853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014484 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.042 local terms energy: -140.921857 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -506.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.994453 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.292 local terms energy: -127.951520 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.551 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -486.509667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.828151 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.314 local terms energy: -128.234227 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -39.519 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -477.541522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.489339 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -120.705 Base-Backbone interact. energy: 0.399 local terms energy: -129.050982 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.658899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.860193 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.000 local terms energy: -168.880036 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.109 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: 213 Temperature: 0.950000 Total energy: -582.889977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761988 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.011 local terms energy: -160.345204 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -579.950826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542685 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.749331 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -579.432831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234392 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.242 local terms energy: -158.049092 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -560.974532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327070 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.041 local terms energy: -151.409185 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -568.309214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767604 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.001 local terms energy: -154.194009 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -498.214526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468554 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -138.856 Base-Backbone interact. energy: 3.690 local terms energy: -139.980338 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -489.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.703577 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -141.816 Base-Backbone interact. energy: 0.004 local terms energy: -118.996105 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -501.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803232 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.771 local terms energy: -122.498582 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -485.940453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.824966 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.426 local terms energy: -129.329872 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.948565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391578 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.000 local terms energy: -166.308561 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -586.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038085 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.002 local terms energy: -151.384932 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -45.985 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -589.756800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923535 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.952 local terms energy: -154.431313 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -581.788705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176608 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.123 local terms energy: -161.791872 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.163 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: 214 Temperature: 1.100000 Total energy: -571.472529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767859 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.000 local terms energy: -148.333816 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -568.232256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542184 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.290 local terms energy: -155.267850 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -509.495717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.495717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.631449 (E_RNA) where: Base-Base interactions energy: -379.178 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.052 local terms energy: -132.401729 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.715 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -486.490985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.490985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211309 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -132.044 Base-Backbone interact. energy: 1.314 local terms energy: -123.240649 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -34.397 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -504.601286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.808260 (E_RNA) where: Base-Base interactions energy: -370.860 where: short stacking energy: -135.891 Base-Backbone interact. energy: -1.270 local terms energy: -136.678814 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -460.857279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.857279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191260 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -121.585 Base-Backbone interact. energy: 1.233 local terms energy: -122.288372 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -601.556462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912168 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.639010 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.225725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604042 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.002 local terms energy: -154.891878 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -584.461986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794903 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.000 local terms energy: -157.861429 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.460 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -573.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199431 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.005 local terms energy: -149.131386 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.518736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670571 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.890948 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -520.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394790 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.286 local terms energy: -131.077848 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -559.317686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673920 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.070 local terms energy: -150.156768 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -496.594402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.833673 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.633 local terms energy: -142.026620 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -476.685869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.685869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785725 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -126.643 Base-Backbone interact. energy: -0.596 local terms energy: -122.218772 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -441.771406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.771406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.733579 (E_RNA) where: Base-Base interactions energy: -329.670 where: short stacking energy: -119.784 Base-Backbone interact. energy: 3.097 local terms energy: -125.160314 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 9.962 (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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -596.571614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717022 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.000 local terms energy: -162.709965 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.273729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395095 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.002 local terms energy: -157.651705 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.946019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.946019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991286 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.584 local terms energy: -158.184310 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -569.507393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582969 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.010 local terms energy: -148.913052 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -573.672611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251811 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.003 local terms energy: -148.216500 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.018251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156288 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.412 local terms energy: -130.665395 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -496.086890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.086890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.134761 (E_RNA) where: Base-Base interactions energy: -368.122 where: short stacking energy: -131.436 Base-Backbone interact. energy: 0.170 local terms energy: -131.182487 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.768 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -539.451422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806940 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.909 local terms energy: -133.012043 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -465.083866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.083866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.370428 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.008 local terms energy: -119.733440 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -446.761666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.761666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.636793 (E_RNA) where: Base-Base interactions energy: -330.720 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.043 local terms energy: -120.873759 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 4.875 (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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -600.087654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122183 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.323690 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -586.666348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767993 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -152.834554 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.909753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132674 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -161.613933 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.077 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -582.129791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.129791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450517 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.003 local terms energy: -152.856255 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.774 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: 217 Temperature: 1.100000 Total energy: -569.439815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778143 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.012 local terms energy: -154.923226 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -514.708954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.708954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.889408 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.382 local terms energy: -134.950862 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -507.648140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054509 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.680 local terms energy: -136.778651 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -547.057496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.057496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667452 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.008 local terms energy: -154.349575 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -50.686 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -476.434749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.209218 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -131.687 Base-Backbone interact. energy: 3.314 local terms energy: -122.547051 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -458.442184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.442184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.845130 (E_RNA) where: Base-Base interactions energy: -343.017 where: short stacking energy: -124.490 Base-Backbone interact. energy: 0.953 local terms energy: -118.781592 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -604.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425390 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.041 local terms energy: -169.491380 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -51.769 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -592.657648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841331 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.407623 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -580.369429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785017 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.159 local terms energy: -155.549538 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -576.189504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512374 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.006 local terms energy: -154.335256 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.233 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -557.386257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592989 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.002 local terms energy: -146.882307 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -518.328854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627023 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.648 local terms energy: -121.320494 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -38.577 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -560.302595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814323 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.046 local terms energy: -147.935394 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.346 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -502.523716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.670803 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -134.521 Base-Backbone interact. energy: -1.237 local terms energy: -130.045505 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 2.147 (S_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: 218 Temperature: 1.300000 Total energy: -485.214287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.214287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981647 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -136.447 Base-Backbone interact. energy: 2.114 local terms energy: -122.843790 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.767 (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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -447.092336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.092336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.093375 (E_RNA) where: Base-Base interactions energy: -337.190 where: short stacking energy: -120.586 Base-Backbone interact. energy: -0.764 local terms energy: -118.140051 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.820473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.820473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114961 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.004 local terms energy: -167.778118 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -592.470800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728447 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.281276 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.877 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -593.314558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744741 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.122 local terms energy: -166.182893 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -576.235016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098115 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.596 local terms energy: -152.967276 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -563.216472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.216472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846377 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.002 local terms energy: -149.565345 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -46.573 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: 219 Temperature: 1.150000 Total energy: -561.085313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683221 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.003 local terms energy: -144.896810 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -517.126658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893673 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.183 local terms energy: -133.867793 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -494.481242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.481242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657267 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -132.451 Base-Backbone interact. energy: -1.722 local terms energy: -128.969700 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -500.026382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.026382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606291 (E_RNA) where: Base-Base interactions energy: -366.330 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.742 local terms energy: -133.535101 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -38.215 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -470.726884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909218 (E_RNA) where: Base-Base interactions energy: -361.277 where: short stacking energy: -122.575 Base-Backbone interact. energy: 0.200 local terms energy: -113.832235 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -35.366 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613006 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.001 local terms energy: -165.048199 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -588.723302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963678 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.198 local terms energy: -161.215314 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.591 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -597.283949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440390 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.478627 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -583.058733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589844 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.361 local terms energy: -154.281881 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.291 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -573.003724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653656 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.482 local terms energy: -161.038459 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -562.907788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430777 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.000 local terms energy: -149.190256 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -506.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951573 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.079 local terms energy: -143.554443 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -521.852401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.852401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293948 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.633 local terms energy: -124.457225 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -490.254342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.234139 (E_RNA) where: Base-Base interactions energy: -367.534 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.304 local terms energy: -124.396551 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -467.949083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.454636 (E_RNA) where: Base-Base interactions energy: -351.669 where: short stacking energy: -125.617 Base-Backbone interact. energy: 0.006 local terms energy: -118.792008 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -597.123081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204553 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.666563 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -596.312342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487954 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.280 local terms energy: -168.195668 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.455 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -578.200736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631834 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.042 local terms energy: -157.531579 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -577.656271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193384 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.002 local terms energy: -156.395973 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -577.457652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453477 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -162.602 Base-Backbone interact. energy: 0.845 local terms energy: -166.498829 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.890 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -551.235577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668568 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.001 local terms energy: -139.267064 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -495.040882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705661 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -128.970 Base-Backbone interact. energy: -0.146 local terms energy: -137.926046 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -493.770525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079129 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.811 local terms energy: -134.974878 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -492.406737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.406737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894899 (E_RNA) where: Base-Base interactions energy: -361.407 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.587 local terms energy: -132.900804 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -470.266034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.266034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.339323 (E_RNA) where: Base-Base interactions energy: -362.307 where: short stacking energy: -133.558 Base-Backbone interact. energy: 0.133 local terms energy: -111.164487 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.495749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100979 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.001 local terms energy: -173.862415 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -52.441 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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.092088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128597 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.002 local terms energy: -164.629258 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.781433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232582 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.807774 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -578.004629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120341 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.002 local terms energy: -157.573490 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -575.238916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662372 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.019 local terms energy: -156.478202 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -565.044245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179647 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.002 local terms energy: -141.465183 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -511.807935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561499 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -123.952 Base-Backbone interact. energy: 1.428 local terms energy: -142.607800 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 2.754 (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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -487.492433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.492433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223210 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -139.394 Base-Backbone interact. energy: 2.702 local terms energy: -129.072684 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 6.731 (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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -485.468279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.468279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164836 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -126.526 Base-Backbone interact. energy: 1.685 local terms energy: -134.744374 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -475.533186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889501 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -134.914 Base-Backbone interact. energy: 2.757 local terms energy: -115.182651 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.036262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325620 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.041 local terms energy: -171.952030 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946240 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.001 local terms energy: -168.429646 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.769 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: 223 Temperature: 1.000000 Total energy: -587.759305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133524 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.000 local terms energy: -161.823856 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -579.377355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591453 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.001 local terms energy: -156.083558 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -572.314889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420672 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.012 local terms energy: -150.775272 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -568.567452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961280 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.612 local terms energy: -148.521231 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -513.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.013403 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -140.826 Base-Backbone interact. energy: 1.162 local terms energy: -135.491133 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -494.142059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.579002 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -141.765 Base-Backbone interact. energy: 0.722 local terms energy: -123.791708 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -494.414003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.768132 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -138.711 Base-Backbone interact. energy: 1.444 local terms energy: -125.657261 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -37.566 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -473.703331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949524 (E_RNA) where: Base-Base interactions energy: -353.439 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.709 local terms energy: -125.801077 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -597.490747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125714 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.123 local terms energy: -163.239996 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.743 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -593.309733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505579 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.003 local terms energy: -168.866960 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -583.464550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954311 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.001 local terms energy: -159.975549 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -575.463818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326820 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.619 local terms energy: -157.211289 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -567.120158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014206 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.041 local terms energy: -156.655189 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.161 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -564.454148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188105 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.047 local terms energy: -151.903887 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.110 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -517.215547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.037515 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -136.463 Base-Backbone interact. energy: 0.079 local terms energy: -136.120700 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.877 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -494.366518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441459 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -133.699 Base-Backbone interact. energy: 4.033 local terms energy: -132.232943 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -455.446951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.446951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611090 (E_RNA) where: Base-Base interactions energy: -337.307 where: short stacking energy: -122.695 Base-Backbone interact. energy: 0.151 local terms energy: -122.454731 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -34.151 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -467.274651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.274651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473107 (E_RNA) where: Base-Base interactions energy: -346.206 where: short stacking energy: -130.327 Base-Backbone interact. energy: 0.457 local terms energy: -124.724092 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 3.198 (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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -595.622173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317947 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.000 local terms energy: -154.650854 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.574 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -598.286957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508081 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.004 local terms energy: -167.953175 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.240 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -577.961237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614385 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.019 local terms energy: -161.729787 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.574 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -579.951496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426471 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.042 local terms energy: -160.030403 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -565.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767656 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.003 local terms energy: -152.129043 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -573.656129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.143708 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.002 local terms energy: -155.188152 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -501.134382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.134382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.799073 (E_RNA) where: Base-Base interactions energy: -375.820 where: short stacking energy: -139.295 Base-Backbone interact. energy: 2.985 local terms energy: -130.964314 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -475.292370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.292370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.914221 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -127.135 Base-Backbone interact. energy: 1.719 local terms energy: -129.489626 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 3.622 (S_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: 225 Temperature: 1.300000 Total energy: -494.407178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.658293 (E_RNA) where: Base-Base interactions energy: -365.163 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.946 local terms energy: -133.441703 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -483.794535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266769 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -135.213 Base-Backbone interact. energy: 0.771 local terms energy: -125.912175 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 2.472 (S_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: 226 Temperature: 0.900000 Total energy: -592.918178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186462 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.000 local terms energy: -161.011565 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.834 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -595.754738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265988 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.001 local terms energy: -160.906034 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.861 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -583.903603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826647 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.002 local terms energy: -163.779135 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.342 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -577.291828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669069 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.134 local terms energy: -154.471000 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -564.344105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277476 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.895729 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -564.360179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.360179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843622 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.601948 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -499.168279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.168279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399131 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.291 local terms energy: -137.798766 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -38.349 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -497.361492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144612 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.316 local terms energy: -125.077323 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -489.866369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.442963 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.809 local terms energy: -129.053286 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -478.739676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.739676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399850 (E_RNA) where: Base-Base interactions energy: -366.731 where: short stacking energy: -142.929 Base-Backbone interact. energy: -1.315 local terms energy: -114.353569 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -36.592 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -598.159664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484182 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.000 local terms energy: -158.077262 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.089 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: 227 Temperature: 0.950000 Total energy: -589.252231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.252231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529279 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.001 local terms energy: -165.068487 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -582.521083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328811 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.003 local terms energy: -153.423939 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.816 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -576.143383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017891 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.000 local terms energy: -151.445353 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.276 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -571.111232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.111232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.675209 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.083 local terms energy: -157.142683 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -557.263353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039271 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.010 local terms energy: -146.062881 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -496.976017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605881 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -129.694 Base-Backbone interact. energy: 1.836 local terms energy: -139.420746 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -502.320038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.314208 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.481 local terms energy: -127.926981 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -494.331327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483815 (E_RNA) where: Base-Base interactions energy: -371.138 where: short stacking energy: -135.199 Base-Backbone interact. energy: 0.056 local terms energy: -126.401790 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. 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: -478.072304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.072723 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -138.614 Base-Backbone interact. energy: 1.856 local terms energy: -125.470999 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -604.300148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588927 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.007 local terms energy: -169.570223 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.223 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: 228 Temperature: 0.950000 Total energy: -588.384726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.425634 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.005 local terms energy: -159.358843 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -583.825666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158728 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -157.302311 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.835 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: 228 Temperature: 1.050000 Total energy: -579.173875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768370 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.887435 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -567.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.877931 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.123 local terms energy: -144.322168 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -560.124938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772996 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.587 local terms energy: -146.451411 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -515.426159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.749287 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.449 local terms energy: -127.977489 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -37.165 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -497.923587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992696 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -133.322 Base-Backbone interact. energy: 3.848 local terms energy: -134.509235 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -495.680226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.680226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931338 (E_RNA) where: Base-Base interactions energy: -366.386 where: short stacking energy: -136.126 Base-Backbone interact. energy: 0.813 local terms energy: -134.358464 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -476.466712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.237773 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -137.104 Base-Backbone interact. energy: 1.820 local terms energy: -121.972100 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 6.771 (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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -603.046888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159001 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.123 local terms energy: -168.483853 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.192 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.705812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104460 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.000 local terms energy: -162.232546 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -577.379139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326722 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.004 local terms energy: -163.742010 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.287 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -581.045852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760258 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.001 local terms energy: -161.895686 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -567.820168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295523 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.124 local terms energy: -155.103076 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -546.195643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051782 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.654 local terms energy: -141.620461 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -506.752658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.752658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617062 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.823 local terms energy: -127.643671 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.324 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -475.896551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.896551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.070677 (E_RNA) where: Base-Base interactions energy: -349.737 where: short stacking energy: -124.721 Base-Backbone interact. energy: 1.952 local terms energy: -130.285333 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -491.164716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.610610 (E_RNA) where: Base-Base interactions energy: -361.900 where: short stacking energy: -140.167 Base-Backbone interact. energy: 0.025 local terms energy: -131.735193 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -483.737262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640125 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.834 local terms energy: -119.767178 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -37.382 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -592.907941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411262 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.004 local terms energy: -156.745767 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -50.267 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.654085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419275 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.004 local terms energy: -162.227319 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -585.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551103 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.011 local terms energy: -158.611684 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -574.830900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923956 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.022 local terms energy: -149.855477 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -49.708 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: 230 Temperature: 1.100000 Total energy: -570.262273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.434569 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -142.886679 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -552.296087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696254 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.002 local terms energy: -143.756406 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -509.562049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.562049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691567 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -136.937 Base-Backbone interact. energy: 0.590 local terms energy: -133.999383 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 3.130 (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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -481.971323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.971323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.411246 (E_RNA) where: Base-Base interactions energy: -362.319 where: short stacking energy: -133.001 Base-Backbone interact. energy: 0.112 local terms energy: -124.204169 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 4.440 (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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -486.871732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.871732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762779 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.759 local terms energy: -111.527738 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -469.636270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.636270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.298436 (E_RNA) where: Base-Base interactions energy: -350.759 where: short stacking energy: -128.872 Base-Backbone interact. energy: -0.258 local terms energy: -120.281414 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -598.051143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402553 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.239 local terms energy: -155.007207 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -585.981491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495075 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.213 local terms energy: -163.441965 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -589.544389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087341 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.004 local terms energy: -159.767617 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.487 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -576.376759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125755 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.000 local terms energy: -150.079419 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.810 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.282041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411241 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.001 local terms energy: -149.844134 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -565.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088428 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.003 local terms energy: -146.411812 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.838 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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -517.646065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869683 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.883 local terms energy: -147.492921 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -478.599079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351212 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.002 local terms energy: -126.212062 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -32.634 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -480.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275870 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.581 local terms energy: -109.309792 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -453.024074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.137518 (E_RNA) where: Base-Base interactions energy: -343.814 where: short stacking energy: -120.965 Base-Backbone interact. energy: 6.101 local terms energy: -122.424223 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -607.136209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650957 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.003 local terms energy: -167.009908 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -589.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362510 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.000 local terms energy: -166.620897 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -586.839365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426458 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.004 local terms energy: -157.463138 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.052 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -574.885934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213735 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.002 local terms energy: -158.644540 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -570.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560827 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.005 local terms energy: -159.455095 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -570.903939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226859 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.044 local terms energy: -159.400102 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -496.182782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.182782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999586 (E_RNA) where: Base-Base interactions energy: -361.607 where: short stacking energy: -133.859 Base-Backbone interact. energy: 1.699 local terms energy: -137.091313 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -501.396862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268465 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.097 local terms energy: -120.205341 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -470.018573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.018573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032661 (E_RNA) where: Base-Base interactions energy: -347.369 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.091 local terms energy: -128.572685 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 6.014 (S_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: 232 Temperature: 1.350000 Total energy: -473.746885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.746885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.664509 (E_RNA) where: Base-Base interactions energy: -347.421 where: short stacking energy: -129.272 Base-Backbone interact. energy: 11.199 local terms energy: -139.442756 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 1.918 (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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -602.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684738 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.126545 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.409 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: 233 Temperature: 0.950000 Total energy: -593.377221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698761 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.001 local terms energy: -159.798067 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -587.762670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945987 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.041 local terms energy: -156.545515 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.869680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329858 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.001 local terms energy: -152.148948 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.137 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -576.301700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332523 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.002 local terms energy: -154.679921 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -561.831180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180152 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -143.438362 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -45.951 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -500.985292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.985292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.199352 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.012 local terms energy: -128.046180 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -499.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441500 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -132.786 Base-Backbone interact. energy: -1.020 local terms energy: -129.889779 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -494.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.073228 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -132.649 Base-Backbone interact. energy: -1.425 local terms energy: -144.721353 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -37.898 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -473.688738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.688738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.812397 (E_RNA) where: Base-Base interactions energy: -351.905 where: short stacking energy: -122.913 Base-Backbone interact. energy: 0.093 local terms energy: -126.999935 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 5.124 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.874285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.874285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091710 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.042 local terms energy: -166.715600 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -596.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173769 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.012 local terms energy: -161.780360 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.153 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -593.426422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728783 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.283 local terms energy: -161.239617 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -586.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480141 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.042 local terms energy: -159.559995 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.259 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -565.148906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032554 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.157 local terms energy: -147.254416 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -47.867 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -560.190627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213546 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.282 local terms energy: -145.736794 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -512.163662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.317176 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.873 local terms energy: -134.213696 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -491.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505655 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.113 local terms energy: -129.661265 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -483.158077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.158077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.795187 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.773 local terms energy: -138.315114 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395626 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.285 local terms energy: -124.432755 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -597.831171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164431 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.002 local terms energy: -160.527871 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -591.176769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489992 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.002 local terms energy: -157.031528 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.059 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -584.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542547 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -158.394150 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839332 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.002 local terms energy: -157.880355 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -565.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165159 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.211 local terms energy: -161.261230 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.198 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -572.232814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710212 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.631 local terms energy: -159.336664 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -515.527361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.527361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149095 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -139.405 Base-Backbone interact. energy: 2.208 local terms energy: -128.135250 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.454 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: 235 Temperature: 1.250000 Total energy: -494.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.461535 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.495 local terms energy: -127.696924 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -484.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110299 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.757 local terms energy: -123.078845 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -469.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.461029 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.202 local terms energy: -122.808534 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.564790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.564790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921727 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.002 local terms energy: -166.801163 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -591.405444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689535 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.212 local terms energy: -160.338128 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.525 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -589.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875085 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.001 local terms energy: -165.727563 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -573.368405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449760 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.142 local terms energy: -157.896252 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.786 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.765393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221226 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.004 local terms energy: -154.440967 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -571.150903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513969 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.000 local terms energy: -145.308094 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -48.033 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: 236 Temperature: 1.200000 Total energy: -513.403976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.813262 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.043 local terms energy: -134.954604 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -477.887656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.877348 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -132.910 Base-Backbone interact. energy: 0.824 local terms energy: -118.347113 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -492.856863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.854093 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.462 local terms energy: -126.932497 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -466.738767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.738767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.437403 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.303 local terms energy: -113.776480 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.139125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256403 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.002 local terms energy: -160.370450 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.948028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635826 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.000 local terms energy: -169.624267 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.790 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -583.535476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663093 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.003 local terms energy: -161.296111 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.149782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377982 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.292 local terms energy: -150.972711 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750122 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.058 local terms energy: -162.281018 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -558.536824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820270 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.001 local terms energy: -142.228444 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -503.815349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.820957 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -145.681 Base-Backbone interact. energy: 1.781 local terms energy: -125.914588 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -489.870620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.228288 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -126.028 Base-Backbone interact. energy: -1.336 local terms energy: -129.583674 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 4.358 (S_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: 237 Temperature: 1.300000 Total energy: -457.616307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.974062 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -124.022 Base-Backbone interact. energy: 0.338 local terms energy: -116.029944 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 3.358 (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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -450.754967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.754967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932361 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -119.293 Base-Backbone interact. energy: 0.190 local terms energy: -121.286001 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -599.719241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010991 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.033760 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -593.858069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075093 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.123 local terms energy: -157.743936 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -578.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056975 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.122 local terms energy: -153.835988 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -566.097085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208426 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.003 local terms energy: -142.031328 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -575.022220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211606 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -146.993625 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.277 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -561.196215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827451 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.001 local terms energy: -143.301811 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -520.891552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.891552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.343362 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -140.054 Base-Backbone interact. energy: 1.247 local terms energy: -137.839336 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 4.452 (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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -504.168137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.168137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.596178 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.982 local terms energy: -136.454664 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -470.253627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.253627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.379871 (E_RNA) where: Base-Base interactions energy: -350.728 where: short stacking energy: -124.751 Base-Backbone interact. energy: 1.037 local terms energy: -124.688814 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -473.923142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.923142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664750 (E_RNA) where: Base-Base interactions energy: -345.598 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.319 local terms energy: -133.614218 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -594.101743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378031 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.004 local terms energy: -163.488763 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.556 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -595.552024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059269 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.003 local terms energy: -163.014668 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -572.760702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529881 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.104 local terms energy: -147.646576 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -45.540 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.211066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850092 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.006 local terms energy: -166.667077 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.899 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -570.808139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974162 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.033 local terms energy: -154.548148 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -583.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611138 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.001 local terms energy: -159.260414 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.067 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -515.564583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.564583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219735 (E_RNA) where: Base-Base interactions energy: -374.124 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.687 local terms energy: -144.408624 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -485.938020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.580223 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.084 local terms energy: -122.340381 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -465.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252984 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -131.160 Base-Backbone interact. energy: 1.183 local terms energy: -118.467779 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -458.908842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.908842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.766393 (E_RNA) where: Base-Base interactions energy: -343.797 where: short stacking energy: -112.764 Base-Backbone interact. energy: -1.017 local terms energy: -117.310828 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -595.186950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549187 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.002 local terms energy: -169.301471 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.143 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -594.277051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376637 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.005 local terms energy: -161.477251 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -584.451612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603488 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.290 local terms energy: -152.373710 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -51.776 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -581.994391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355562 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.123 local terms energy: -155.849862 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -585.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609569 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.578 local terms energy: -162.403350 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.173 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -562.636537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024949 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -156.469 Base-Backbone interact. energy: 0.198 local terms energy: -160.808472 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -508.789784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.789784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.473564 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.523 local terms energy: -142.861089 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -513.553022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.553022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.883147 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.295 local terms energy: -122.330444 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -457.346778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.346778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.114143 (E_RNA) where: Base-Base interactions energy: -334.429 where: short stacking energy: -121.954 Base-Backbone interact. energy: 0.902 local terms energy: -128.587560 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -484.960623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641736 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -125.193 Base-Backbone interact. energy: 0.013 local terms energy: -141.307066 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -594.482886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708594 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.825 local terms energy: -164.967354 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.922 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -587.009921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013201 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.005 local terms energy: -161.410312 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -581.706458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866591 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -154.569096 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -48.306 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -581.115201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595415 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.559 local terms energy: -163.028184 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.662653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067790 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.042 local terms energy: -162.795241 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.923 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -566.456231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099119 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -146.115346 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.374 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -510.930536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102857 (E_RNA) where: Base-Base interactions energy: -377.859 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.783 local terms energy: -134.460294 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -502.549805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.549805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.019411 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -141.520 Base-Backbone interact. energy: 0.185 local terms energy: -128.961091 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.250 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -456.307923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.307923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.165420 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -125.411 Base-Backbone interact. energy: 0.463 local terms energy: -111.086943 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -491.203038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.203038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.748477 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.006 local terms energy: -135.664874 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -41.455 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -589.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392440 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.164 local terms energy: -160.052517 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -582.911757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998700 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.000 local terms energy: -167.653416 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.686927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718308 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.000 local terms energy: -157.264648 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -579.803922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460659 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.000 local terms energy: -156.628855 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.480734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.668370 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.005 local terms energy: -154.365870 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.188 (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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -567.626800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312033 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.239 local terms energy: -153.189800 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.074 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -520.922227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050457 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -150.704 Base-Backbone interact. energy: 6.702 local terms energy: -142.162952 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -497.087892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.087892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981010 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.995 local terms energy: -131.076391 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -461.489744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.489744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324899 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -120.156 Base-Backbone interact. energy: 1.315 local terms energy: -121.001335 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 3.835 (S_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: 242 Temperature: 1.350000 Total energy: -447.643283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.643283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193290 (E_RNA) where: Base-Base interactions energy: -334.928 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.783 local terms energy: -116.482711 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -591.821462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904768 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.001 local terms energy: -158.432407 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.186097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467261 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.042 local terms energy: -157.581384 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -584.343510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007885 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.003 local terms energy: -158.226239 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -574.582139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760794 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.009 local terms energy: -153.818946 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -579.962550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115744 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.003 local terms energy: -157.388666 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -570.353068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.967216 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -160.662831 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.552 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -516.324157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.324157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991978 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.685 local terms energy: -133.337865 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -501.995604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.995604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340770 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.024 local terms energy: -126.248990 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -472.623692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.623692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732142 (E_RNA) where: Base-Base interactions energy: -363.844 where: short stacking energy: -134.877 Base-Backbone interact. energy: 0.109 local terms energy: -110.997074 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -466.629099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.629099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.455726 (E_RNA) where: Base-Base interactions energy: -356.005 where: short stacking energy: -132.401 Base-Backbone interact. energy: 3.030 local terms energy: -118.481054 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.230351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575123 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.002 local terms energy: -163.527904 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -590.858009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484510 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.045 local terms energy: -160.320302 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.992 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475368 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.010 local terms energy: -159.638744 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -570.773995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342520 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.002 local terms energy: -151.151687 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -573.686629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299147 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.086 local terms energy: -158.535753 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -566.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619666 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.002 local terms energy: -144.607768 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -502.163590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.163590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.529180 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.192 local terms energy: -134.947278 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -35.584 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -502.988782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.988782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383851 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.482 local terms energy: -118.247197 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 2.395 (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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -487.578759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198955 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.552 local terms energy: -134.831239 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -467.113247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.113247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774955 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -120.393 Base-Backbone interact. energy: 0.437 local terms energy: -121.126963 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -593.902045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016581 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -160.606335 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -48.341 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -589.267446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490545 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.010 local terms energy: -156.603695 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -586.365878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621677 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.003 local terms energy: -157.713343 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.224 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -565.936651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302145 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.004 local terms energy: -153.291313 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.200 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -569.869897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356437 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.212 local terms energy: -155.496050 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.154 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -500.759680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.759680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.712968 (E_RNA) where: Base-Base interactions energy: -377.678 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.011 local terms energy: -126.024507 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -557.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786906 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.630 local terms energy: -146.320613 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -49.897 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -498.716915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.716915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.179664 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -142.084 Base-Backbone interact. energy: 1.424 local terms energy: -118.955325 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -36.966 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -485.278103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765975 (E_RNA) where: Base-Base interactions energy: -361.204 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.771 local terms energy: -130.790394 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -466.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523046 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -136.302 Base-Backbone interact. energy: 6.000 local terms energy: -108.193011 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -596.315854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590772 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -172.035420 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.438 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -590.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175512 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.122 local terms energy: -165.869655 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.079 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -589.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397111 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -162.320726 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -576.451269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695857 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.004 local terms energy: -151.550373 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111863 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.174 local terms energy: -149.544662 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.224 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -515.476540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.476540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.029368 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.303 local terms energy: -124.873858 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -553.629921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.194536 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.006 local terms energy: -145.507979 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -498.882266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.882266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524416 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -142.738 Base-Backbone interact. energy: 0.470 local terms energy: -126.965484 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.186 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -484.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995074 (E_RNA) where: Base-Base interactions energy: -354.066 where: short stacking energy: -136.708 Base-Backbone interact. energy: 1.073 local terms energy: -136.002776 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -480.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173662 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.800 local terms energy: -128.501760 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -598.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865821 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.001 local terms energy: -169.813725 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.957 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -596.840730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.840730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090793 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.002 local terms energy: -158.293631 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.108 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: 247 Temperature: 1.000000 Total energy: -590.843179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771439 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.077 local terms energy: -164.467918 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -586.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.139404 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.239 local terms energy: -168.109211 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.780 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -585.895334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811861 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.551 local terms energy: -163.686116 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -570.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295269 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.468384 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.440 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -512.639609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.438660 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.632 local terms energy: -129.099471 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.167 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -500.641701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.641701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.797431 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -142.632 Base-Backbone interact. energy: 1.698 local terms energy: -133.567012 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -478.780120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845540 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -129.178 Base-Backbone interact. energy: 0.189 local terms energy: -117.551432 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -504.907390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.907390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466627 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.822 local terms energy: -135.655386 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.661 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -595.640490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884040 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -159.707932 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.329 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: 248 Temperature: 0.950000 Total energy: -587.628339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026330 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.578 local terms energy: -155.390456 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.774 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.386078 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.001 local terms energy: -166.601601 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -578.560587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710165 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.001 local terms energy: -154.048936 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.021 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -573.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117851 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.000 local terms energy: -160.961418 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -49.710 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: 248 Temperature: 1.150000 Total energy: -566.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736172 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.041 local terms energy: -147.836055 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -522.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624926 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.111 local terms energy: -133.604533 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -515.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981622 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.392 local terms energy: -132.918602 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -489.104915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.104915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832241 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -133.887 Base-Backbone interact. energy: -1.062 local terms energy: -120.587203 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 5.727 (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: 248 Temperature: 1.350000 Total energy: -482.299568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.299568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496013 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.778 local terms energy: -121.880109 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -602.242765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449172 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.125 local terms energy: -159.319845 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.810 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: 249 Temperature: 0.950000 Total energy: -584.347453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526492 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.042 local terms energy: -150.106789 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -49.000 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -575.282889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671312 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.008 local terms energy: -155.671431 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -578.527804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773249 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.004 local terms energy: -147.537386 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.949 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -572.084993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607602 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.000 local terms energy: -158.067968 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -573.445650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.445650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764991 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.005 local terms energy: -148.728529 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -519.835341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.835341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861144 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.339 local terms energy: -134.254474 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -42.444 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.842686 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.373 local terms energy: -124.761895 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 1.859 (S_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: 249 Temperature: 1.300000 Total energy: -480.811104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.811104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.178756 (E_RNA) where: Base-Base interactions energy: -347.221 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.670 local terms energy: -138.288028 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.368 (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: 249 Temperature: 1.350000 Total energy: -471.288229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.288229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541151 (E_RNA) where: Base-Base interactions energy: -347.744 where: short stacking energy: -123.126 Base-Backbone interact. energy: 3.463 local terms energy: -133.736986 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -599.623341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951208 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.005 local terms energy: -163.089300 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.027 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -585.927017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668686 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.001 local terms energy: -158.840162 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.565243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891049 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.009 local terms energy: -154.410751 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -569.272679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.272679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161480 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.003 local terms energy: -156.039222 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -584.160172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370238 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.001 local terms energy: -161.711098 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -578.269434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631793 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.722551 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -517.469213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.469213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111646 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -142.602 Base-Backbone interact. energy: 1.222 local terms energy: -143.317489 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -43.301 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -495.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.436634 (E_RNA) where: Base-Base interactions energy: -365.147 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.706 local terms energy: -133.583489 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -482.851538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.851538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470522 (E_RNA) where: Base-Base interactions energy: -349.399 where: short stacking energy: -136.272 Base-Backbone interact. energy: 1.886 local terms energy: -138.957609 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -464.706368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.706368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.033738 (E_RNA) where: Base-Base interactions energy: -344.025 where: short stacking energy: -120.696 Base-Backbone interact. energy: -1.256 local terms energy: -123.752133 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -599.311239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495827 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -160.476526 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -581.520300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714385 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.003 local terms energy: -159.326612 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.214071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904075 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.001 local terms energy: -158.105156 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839575 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.001 local terms energy: -156.798509 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -560.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.828156 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.007 local terms energy: -134.943482 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -569.014311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693478 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.003 local terms energy: -143.135691 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -51.716 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -495.075275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.075275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262679 (E_RNA) where: Base-Base interactions energy: -364.199 where: short stacking energy: -136.997 Base-Backbone interact. energy: 0.852 local terms energy: -133.915937 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -491.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996401 (E_RNA) where: Base-Base interactions energy: -354.301 where: short stacking energy: -129.346 Base-Backbone interact. energy: 1.193 local terms energy: -139.889222 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -459.126067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.126067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.198047 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -128.315 Base-Backbone interact. energy: 1.951 local terms energy: -116.740021 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 4.072 (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: 251 Temperature: 1.350000 Total energy: -473.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.059818 (E_RNA) where: Base-Base interactions energy: -349.184 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.342 local terms energy: -125.534272 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -35.113 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.999449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291760 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.000 local terms energy: -170.142626 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -585.180744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216520 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.158 local terms energy: -153.194803 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -579.710748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938484 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.001 local terms energy: -158.940003 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -51.568 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -584.063748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499695 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.001 local terms energy: -157.189866 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -553.286496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327910 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.093 local terms energy: -151.906018 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -567.264370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035745 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.006 local terms energy: -148.534060 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -48.569 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -499.481915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.481915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338263 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.594 local terms energy: -126.714290 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -477.729106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.256608 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -127.247 Base-Backbone interact. energy: -2.089 local terms energy: -131.707421 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -470.235670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.235670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.113682 (E_RNA) where: Base-Base interactions energy: -360.100 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.333 local terms energy: -113.680534 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 3.878 (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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -477.753446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.129059 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.691 local terms energy: -121.202595 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.842787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074532 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.009 local terms energy: -164.968484 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.347 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: 253 Temperature: 0.950000 Total energy: -599.017521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.017521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157474 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.002 local terms energy: -163.869031 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.366 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -581.878756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185257 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.000 local terms energy: -159.289533 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.227 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: 253 Temperature: 1.050000 Total energy: -577.978525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105917 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.015 local terms energy: -151.279677 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.401 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -563.516623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900223 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -157.259 Base-Backbone interact. energy: 0.296 local terms energy: -151.364396 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -564.280059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.802430 (E_RNA) where: Base-Base interactions energy: -411.807 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.004 local terms energy: -152.990999 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -506.607330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.859876 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -131.223 Base-Backbone interact. energy: 0.168 local terms energy: -138.379357 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 4.253 (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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -469.286921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.747573 (E_RNA) where: Base-Base interactions energy: -363.214 where: short stacking energy: -133.422 Base-Backbone interact. energy: 0.723 local terms energy: -110.256657 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -8.694 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -456.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.611770 (E_RNA) where: Base-Base interactions energy: -344.221 where: short stacking energy: -130.291 Base-Backbone interact. energy: 1.855 local terms energy: -118.246062 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -469.353883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.353883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294308 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.415 local terms energy: -125.470900 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -33.296 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -593.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.644539 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.003 local terms energy: -158.940021 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -591.073603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217539 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.051 local terms energy: -161.779945 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -583.485897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024818 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.007 local terms energy: -158.328053 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -581.478687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641836 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.128 local terms energy: -149.351181 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -560.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.217134 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.009 local terms energy: -144.371053 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -560.981632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262264 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.003 local terms energy: -155.057297 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -476.382633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.382633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.758396 (E_RNA) where: Base-Base interactions energy: -348.074 where: short stacking energy: -123.261 Base-Backbone interact. energy: 0.976 local terms energy: -131.660769 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -493.118972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.690850 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -135.827 Base-Backbone interact. energy: 0.168 local terms energy: -125.006705 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -477.144517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.144517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.824095 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.282 local terms energy: -124.923630 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -36.481 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -490.306476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.306476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220000 (E_RNA) where: Base-Base interactions energy: -365.943 where: short stacking energy: -130.312 Base-Backbone interact. energy: 0.652 local terms energy: -126.929469 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -602.578465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699047 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -176.216351 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.024329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605762 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.003 local terms energy: -161.605083 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.607018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967541 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.000 local terms energy: -157.847776 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.645 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: 255 Temperature: 1.050000 Total energy: -577.005266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471324 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.042 local terms energy: -156.309087 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -565.553583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185907 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.002 local terms energy: -154.274454 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -575.357323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642618 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.004 local terms energy: -158.476740 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -478.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.333425 (E_RNA) where: Base-Base interactions energy: -350.394 where: short stacking energy: -122.306 Base-Backbone interact. energy: 1.206 local terms energy: -132.145207 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -489.120945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322490 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.241 local terms energy: -133.951924 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -495.396471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.396471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.762152 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -130.027 Base-Backbone interact. energy: 1.281 local terms energy: -124.065766 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -476.342834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224333 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -137.783 Base-Backbone interact. energy: -1.564 local terms energy: -107.769400 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -597.151747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435983 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.041 local terms energy: -177.151505 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -596.284896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611724 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.240 local terms energy: -166.838507 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.841 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -588.730096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017193 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -161.319632 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -581.285384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525853 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -151.184312 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -572.915413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204648 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.079 local terms energy: -155.906897 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -51.618 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -556.540377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087420 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.000 local terms energy: -151.703916 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -45.755 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -492.743944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.743944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144192 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.822 local terms energy: -117.834694 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -36.601 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -476.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.098508 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -128.597 Base-Backbone interact. energy: 0.324 local terms energy: -124.586317 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -496.995257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.995257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216166 (E_RNA) where: Base-Base interactions energy: -370.621 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.165 local terms energy: -128.430190 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -490.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.712165 (E_RNA) where: Base-Base interactions energy: -361.262 where: short stacking energy: -136.849 Base-Backbone interact. energy: 1.418 local terms energy: -132.867809 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -599.356881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424794 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.819152 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.356 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.359792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604284 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.008 local terms energy: -163.959233 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.688168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028109 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.005 local terms energy: -157.248068 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.645 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -580.848591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505787 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.280 local terms energy: -163.556917 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -578.466557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692562 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.005 local terms energy: -147.099628 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -572.992964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674979 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.007 local terms energy: -158.447617 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -497.248358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.248358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.422444 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -144.851 Base-Backbone interact. energy: 1.772 local terms energy: -124.198341 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -501.341431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934407 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -130.530 Base-Backbone interact. energy: 2.786 local terms energy: -133.769738 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -457.000146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.000146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.568666 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.166 local terms energy: -119.912261 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -31.241 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -474.917034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.917034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.329561 (E_RNA) where: Base-Base interactions energy: -356.409 where: short stacking energy: -131.600 Base-Backbone interact. energy: 0.677 local terms energy: -121.597883 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.866161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291629 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.043 local terms energy: -163.944045 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -50.360 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -600.434436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.434436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924547 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.240 local terms energy: -165.489842 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -585.964997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.964997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400862 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -151.838062 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -571.874655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045776 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.007 local terms energy: -151.397115 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -572.582123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660211 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.124 local terms energy: -146.473076 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -558.508403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.508403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806809 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.151 local terms energy: -147.552377 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -48.298 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -496.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.224830 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -137.471 Base-Backbone interact. energy: 0.180 local terms energy: -122.576821 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -510.562175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.562175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.603684 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -133.507 Base-Backbone interact. energy: -1.540 local terms energy: -136.344430 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -489.623872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.623872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281700 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.614 local terms energy: -121.632408 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.669 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -469.807635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.698575 (E_RNA) where: Base-Base interactions energy: -364.820 where: short stacking energy: -137.156 Base-Backbone interact. energy: 9.504 local terms energy: -115.382346 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -592.186947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222622 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.000 local terms energy: -157.692445 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -592.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338949 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.328645 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -584.484860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174865 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -164.997410 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -575.536772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863179 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -165.426 Base-Backbone interact. energy: 1.893 local terms energy: -153.697386 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -565.054000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710642 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.001 local terms energy: -158.599372 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.899 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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -555.177473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931596 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.003 local terms energy: -144.205902 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -502.198451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183270 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -140.012 Base-Backbone interact. energy: 0.687 local terms energy: -125.593579 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -502.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675893 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.147 local terms energy: -127.062321 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -38.583 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -500.784473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.784473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848652 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -131.947 Base-Backbone interact. energy: 3.573 local terms energy: -136.508728 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -478.061255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.061255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543746 (E_RNA) where: Base-Base interactions energy: -340.849 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.438 local terms energy: -139.256606 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.514 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322331 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.002 local terms energy: -157.135483 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.026 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -594.593242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.647013 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.001 local terms energy: -161.183905 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -578.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527513 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -162.299 Base-Backbone interact. energy: 0.605 local terms energy: -155.730852 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -577.366398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.503219 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.177 local terms energy: -162.163099 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.614 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -561.636546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955873 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.059 local terms energy: -142.981314 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -49.427 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: 260 Temperature: 1.150000 Total energy: -557.276424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511731 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.009 local terms energy: -144.685231 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -502.820027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.820027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822024 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.928 local terms energy: -125.853096 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -507.475964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.920034 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -135.224 Base-Backbone interact. energy: -1.159 local terms energy: -138.234142 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.444 (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: 260 Temperature: 1.300000 Total energy: -501.926557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.926557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.443609 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -143.398 Base-Backbone interact. energy: 4.027 local terms energy: -131.628458 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -470.598327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.598327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366665 (E_RNA) where: Base-Base interactions energy: -360.758 where: short stacking energy: -134.579 Base-Backbone interact. energy: 0.943 local terms energy: -114.551158 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -596.320324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754924 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.002 local terms energy: -162.294437 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.877 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.047827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180370 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.001 local terms energy: -167.735495 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.230 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -584.546426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922286 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.001 local terms energy: -151.097290 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.376 (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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -578.942867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261646 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.009 local terms energy: -147.284583 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -564.495769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817985 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.056 local terms energy: -155.011718 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -47.565 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -572.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.097779 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.287 local terms energy: -153.332101 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -522.710864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271131 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -143.302 Base-Backbone interact. energy: 1.630 local terms energy: -132.059905 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -491.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.022016 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.943 local terms energy: -109.931713 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -501.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945272 (E_RNA) where: Base-Base interactions energy: -375.798 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.317 local terms energy: -126.830459 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -497.236048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.236048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223692 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -144.606 Base-Backbone interact. energy: 2.485 local terms energy: -136.163649 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -592.319658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444887 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -155.976548 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -590.265768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516588 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -168.340694 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -50.223 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -583.251874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402741 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.157 local terms energy: -152.850152 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.616 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: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -581.583052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383212 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -157.547833 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -563.683007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189159 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.005 local terms energy: -153.402445 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.925 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -552.116941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205733 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.227 local terms energy: -143.453773 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.997 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -509.115797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149496 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -137.150 Base-Backbone interact. energy: 0.357 local terms energy: -136.608268 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 6.034 (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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -511.583099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.583099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.260199 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -134.506 Base-Backbone interact. energy: 0.533 local terms energy: -133.499964 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -497.865688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.865688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.769512 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.102 local terms energy: -145.513457 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -478.567361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.567361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.088151 (E_RNA) where: Base-Base interactions energy: -356.731 where: short stacking energy: -133.800 Base-Backbone interact. energy: -1.683 local terms energy: -123.673524 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -594.156576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299712 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.002 local terms energy: -151.238577 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.948 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -593.214288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281983 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.001 local terms energy: -158.526009 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -587.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414054 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.244 local terms energy: -156.441189 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -564.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867216 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.002 local terms energy: -151.968953 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -47.415 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -576.683098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100321 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -155.567298 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -564.427560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706466 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.307 local terms energy: -149.797633 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -500.401778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614065 (E_RNA) where: Base-Base interactions energy: -377.399 where: short stacking energy: -136.386 Base-Backbone interact. energy: 2.781 local terms energy: -127.995246 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -34.390 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -506.094558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.094558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423160 (E_RNA) where: Base-Base interactions energy: -371.212 where: short stacking energy: -133.760 Base-Backbone interact. energy: -1.062 local terms energy: -137.148955 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -35.418 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -509.520651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850461 (E_RNA) where: Base-Base interactions energy: -372.032 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.213 local terms energy: -138.605585 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -471.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.617835 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -129.602 Base-Backbone interact. energy: 5.163 local terms energy: -123.890635 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.215409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311823 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.521393 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.044797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180519 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.123 local terms energy: -166.225891 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -575.427682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593816 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.001 local terms energy: -157.693738 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -578.913018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260909 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.001 local terms energy: -159.194805 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -572.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921770 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -157.808 Base-Backbone interact. energy: 0.564 local terms energy: -162.520904 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -562.893635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093764 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.003 local terms energy: -142.733296 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -506.768727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.768727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877684 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -146.363 Base-Backbone interact. energy: 1.935 local terms energy: -126.133876 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -495.022818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.022818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.148931 (E_RNA) where: Base-Base interactions energy: -358.435 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.443 local terms energy: -142.270400 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 6.126 (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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -475.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.033910 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -132.205 Base-Backbone interact. energy: 0.928 local terms energy: -126.110948 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -483.545608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977773 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -133.361 Base-Backbone interact. energy: 1.317 local terms energy: -133.337432 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -593.343439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910414 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.122 local terms energy: -160.001245 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.791 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -594.781784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966699 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.000 local terms energy: -160.899752 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -573.790658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.790658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047154 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.042 local terms energy: -157.558672 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.702 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -561.755440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.174495 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -156.427 Base-Backbone interact. energy: 0.365 local terms energy: -149.843417 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -570.086416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325468 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -151.604573 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -526.314270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.613204 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -142.076 Base-Backbone interact. energy: 2.066 local terms energy: -131.850548 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.124373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384331 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.002 local terms energy: -143.710107 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -518.092192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.043011 (E_RNA) where: Base-Base interactions energy: -383.240 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.488 local terms energy: -139.315840 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 4.951 (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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -491.948938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.948938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867832 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -135.680 Base-Backbone interact. energy: 4.901 local terms energy: -132.630083 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -479.215944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074560 (E_RNA) where: Base-Base interactions energy: -362.317 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.598 local terms energy: -118.159782 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 1.859 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -586.229959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560523 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.007 local terms energy: -156.275391 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -589.747221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918803 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.052 local terms energy: -160.119471 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -592.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.390065 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.124 local terms energy: -159.319702 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -570.254967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640005 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.001 local terms energy: -148.846619 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.354 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -578.085394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430914 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.697 local terms energy: -159.217590 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -521.959184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.958137 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -140.009 Base-Backbone interact. energy: -1.454 local terms energy: -142.279697 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -558.307234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746948 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.003 local terms energy: -149.264619 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.233 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -523.070815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519741 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.638 local terms energy: -139.183979 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -489.212487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.212487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.410460 (E_RNA) where: Base-Base interactions energy: -365.779 where: short stacking energy: -131.200 Base-Backbone interact. energy: 2.492 local terms energy: -129.123494 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 3.198 (S_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: 266 Temperature: 1.350000 Total energy: -477.606277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.606277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.655628 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.108 local terms energy: -112.648690 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -593.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362861 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.042 local terms energy: -168.014666 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.813 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -587.099731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276626 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.298 local terms energy: -157.126299 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -581.915779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031958 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.356036 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -567.578540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.156154 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.009 local terms energy: -147.866336 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.709 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: 267 Temperature: 1.100000 Total energy: -574.821474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408352 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.124 local terms energy: -157.967304 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.946 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: 267 Temperature: 1.150000 Total energy: -563.200190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.704708 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.015 local terms energy: -145.748232 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -534.956294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.956294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.451521 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -147.630 Base-Backbone interact. energy: -1.699 local terms energy: -135.308778 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -499.821889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413488 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -133.102 Base-Backbone interact. energy: 4.120 local terms energy: -133.246703 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -499.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.680221 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -144.670 Base-Backbone interact. energy: 1.368 local terms energy: -120.003575 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -40.604 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -466.797749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.797749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.534459 (E_RNA) where: Base-Base interactions energy: -348.402 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.212 local terms energy: -119.920103 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.092357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317358 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.285 local terms energy: -150.972707 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -583.975391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117587 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.007 local terms energy: -162.922495 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.071 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.074957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905439 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.046 local terms energy: -161.180865 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -574.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447417 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.616861 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -557.591405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442383 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.280 local terms energy: -153.619576 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.677 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -551.285055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495635 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.002 local terms energy: -136.698168 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -508.982584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.119556 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.680 local terms energy: -118.585698 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -501.875317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160592 (E_RNA) where: Base-Base interactions energy: -379.005 where: short stacking energy: -140.187 Base-Backbone interact. energy: 3.470 local terms energy: -127.626342 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -484.118508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615609 (E_RNA) where: Base-Base interactions energy: -346.180 where: short stacking energy: -127.547 Base-Backbone interact. energy: -1.021 local terms energy: -138.414246 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -482.836150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.836150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236865 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.075 local terms energy: -128.950011 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -590.101452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.101452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028655 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -170.889 Base-Backbone interact. energy: 0.936 local terms energy: -157.551259 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.295 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -586.468117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617446 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -153.692923 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -569.825364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167775 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.248 local terms energy: -147.095908 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -566.867119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008194 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.119 local terms energy: -153.822596 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -46.762 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -563.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275384 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.292 local terms energy: -147.319078 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.964532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559544 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.017 local terms energy: -143.995449 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -504.848565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.848565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.744707 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -141.428 Base-Backbone interact. energy: 6.252 local terms energy: -134.310056 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -506.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.226658 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.814 local terms energy: -127.664827 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -495.013763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.013763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.411557 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -141.468 Base-Backbone interact. energy: -1.823 local terms energy: -119.593193 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -451.956849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.090594 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -135.349 Base-Backbone interact. energy: 2.988 local terms energy: -110.221308 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -588.450598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577069 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.044 local terms energy: -159.321838 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -585.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962887 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.065 local terms energy: -155.093755 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -568.156318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234220 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.199 local terms energy: -153.245278 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.447 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -569.592966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084115 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.004 local terms energy: -157.809457 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -562.932324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194126 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.022 local terms energy: -145.582425 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -555.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165860 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.003 local terms energy: -140.827548 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -511.176253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025059 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -130.589 Base-Backbone interact. energy: 0.765 local terms energy: -139.642114 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -492.126887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.126887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274621 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -133.265 Base-Backbone interact. energy: 1.629 local terms energy: -124.578632 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -490.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384898 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.162 local terms energy: -138.535004 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -494.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366107 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.834 local terms energy: -127.199768 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 3.828 (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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -594.384872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031073 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.239 local terms energy: -160.306633 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.456 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -579.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198561 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.722365 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -566.441812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648546 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.045 local terms energy: -149.305786 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -566.780597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395828 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.259 local terms energy: -140.666887 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.987 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -570.552195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.552195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809568 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -148.721653 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -549.230941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637292 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.004 local terms energy: -143.924397 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -45.887 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -531.157805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.157805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110988 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -143.960 Base-Backbone interact. energy: 0.964 local terms energy: -150.863992 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -498.164161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.949141 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.177 local terms energy: -130.862040 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -486.083023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.083023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.376369 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.807 local terms energy: -113.472321 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -36.073 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -492.431074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.431074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701203 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -135.466 Base-Backbone interact. energy: 0.490 local terms energy: -121.817804 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -36.252 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -600.737470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844587 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.255 local terms energy: -162.692096 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -586.046840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207002 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.003 local terms energy: -151.565843 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.571 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -578.209635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710649 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.813 local terms energy: -158.866848 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -569.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547006 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.244 local terms energy: -152.755902 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -569.361476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404834 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.244 local terms energy: -147.431961 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -553.401473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865424 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.577 local terms energy: -148.183989 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.557 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -514.847105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994019 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.121 local terms energy: -137.504648 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -501.018453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139163 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.506 local terms energy: -127.603048 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 5.121 (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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -484.790387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.790387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991002 (E_RNA) where: Base-Base interactions energy: -355.710 where: short stacking energy: -125.289 Base-Backbone interact. energy: 2.472 local terms energy: -133.753288 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -455.212084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.212084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.888285 (E_RNA) where: Base-Base interactions energy: -350.413 where: short stacking energy: -126.036 Base-Backbone interact. energy: -1.252 local terms energy: -107.223464 where: bonds (distance) C4'-P energy: -4.224 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 3.676 (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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -598.276050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.276050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563318 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.043 local terms energy: -168.883792 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.840 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -587.582397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829017 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.280 local terms energy: -158.699851 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -586.231562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511543 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.281 local terms energy: -159.245954 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -571.699488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.699488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444946 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.036 local terms energy: -158.260128 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -579.546537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115491 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.795902 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -556.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862962 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -148.634119 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.350 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -510.531790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388340 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.315 local terms energy: -137.552298 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -486.970749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670513 (E_RNA) where: Base-Base interactions energy: -368.185 where: short stacking energy: -136.520 Base-Backbone interact. energy: 1.740 local terms energy: -123.224822 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 2.700 (S_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: 273 Temperature: 1.300000 Total energy: -485.336179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.336179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960641 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -135.287 Base-Backbone interact. energy: 0.220 local terms energy: -126.682151 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -469.410572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.951788 (E_RNA) where: Base-Base interactions energy: -350.722 where: short stacking energy: -123.575 Base-Backbone interact. energy: 1.916 local terms energy: -125.145137 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 4.541 (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: 274 Temperature: 0.900000 Total energy: -593.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941239 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -165.073020 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -586.641975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445088 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.000 local terms energy: -163.011581 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -579.864385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.939658 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.012 local terms energy: -157.520151 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -586.936831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274936 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.000 local terms energy: -166.956850 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.565 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -569.040670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815719 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.002 local terms energy: -157.032102 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -566.386161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673794 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.123 local terms energy: -153.097758 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -48.504 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: 274 Temperature: 1.200000 Total energy: -499.654140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.654140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716882 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -135.497 Base-Backbone interact. energy: 0.490 local terms energy: -140.711783 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -504.295081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.295081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706346 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -140.478 Base-Backbone interact. energy: 0.216 local terms energy: -125.246454 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -503.504853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.948084 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -138.444 Base-Backbone interact. energy: 1.061 local terms energy: -129.560538 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -486.137007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.137007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148388 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.141 local terms energy: -119.924597 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -588.795134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988300 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.010 local terms energy: -166.701282 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.705482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993973 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -168.756 Base-Backbone interact. energy: -1.293 local terms energy: -169.150741 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -591.685087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208498 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.290 local terms energy: -168.501221 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.637 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -568.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427220 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.002 local terms energy: -154.283435 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.758 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.722878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055646 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.166 local terms energy: -147.658029 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -50.204 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -569.367808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571054 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.420 local terms energy: -151.943875 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -514.802490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.802490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.246741 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -135.781 Base-Backbone interact. energy: -2.102 local terms energy: -141.283183 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.626 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -510.020763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.020763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.742055 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.304 local terms energy: -147.160689 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -488.726602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.570723 (E_RNA) where: Base-Base interactions energy: -373.939 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.529 local terms energy: -117.102873 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -37.957 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -473.341321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.339283 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -131.602 Base-Backbone interact. energy: 4.373 local terms energy: -119.626145 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -36.807 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -594.458882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659242 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.000 local terms energy: -167.480913 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.221 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -585.955063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140453 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.575 local terms energy: -160.894882 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.494 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -591.386085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690897 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.000 local terms energy: -162.848578 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -52.101 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -579.604908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947100 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.244456 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -563.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013661 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.002 local terms energy: -155.775843 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.325050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044132 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.165 local terms energy: -151.130346 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -518.574927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.574927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.449632 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.106 local terms energy: -131.856222 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.740 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -504.480124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.480124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706382 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -145.789 Base-Backbone interact. energy: 1.878 local terms energy: -115.780581 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -494.774264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.774264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.202130 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -137.152 Base-Backbone interact. energy: 2.405 local terms energy: -128.613891 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -476.099374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.099374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519823 (E_RNA) where: Base-Base interactions energy: -360.079 where: short stacking energy: -137.983 Base-Backbone interact. energy: 0.284 local terms energy: -119.724926 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -599.324476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459437 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -165.542139 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.155 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -595.822475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157097 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.000 local terms energy: -161.606861 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -578.341502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.341502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598678 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.000 local terms energy: -148.264694 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.384 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: 277 Temperature: 1.050000 Total energy: -568.408286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749844 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.006 local terms energy: -152.846133 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -560.921122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172232 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.653 local terms energy: -156.062261 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.288 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: 277 Temperature: 1.150000 Total energy: -567.599766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653501 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.579 local terms energy: -155.405916 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -499.949250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.438635 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.694 local terms energy: -129.454517 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 5.489 (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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -502.157270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813330 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -135.000 Base-Backbone interact. energy: 3.150 local terms energy: -134.901258 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -484.593310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.593310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.534815 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -136.104 Base-Backbone interact. energy: 4.930 local terms energy: -119.699811 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -485.919067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.919067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767552 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.555 local terms energy: -110.749335 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -596.898755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.898755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109280 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.537757 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -581.629894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866795 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -153.782877 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -580.814113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176635 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.123 local terms energy: -162.270622 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -575.806453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049219 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.102 local terms energy: -157.287409 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -571.703161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117355 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.008 local terms energy: -149.387464 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -562.077115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235606 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.010 local terms energy: -157.984632 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.089 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -519.245476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747176 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -151.045 Base-Backbone interact. energy: -1.265 local terms energy: -129.863014 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -493.159111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610792 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.108 local terms energy: -136.675886 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -476.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.989793 (E_RNA) where: Base-Base interactions energy: -350.938 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.983 local terms energy: -127.069541 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -37.111 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -499.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602171 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -137.059 Base-Backbone interact. energy: 0.923 local terms energy: -123.178917 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -37.137 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.959764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211249 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.000 local terms energy: -172.054535 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.004 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -592.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726694 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -153.261565 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.079 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -589.278317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.278317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664336 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.790 local terms energy: -173.337592 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.869 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -575.788210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112583 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.300 local terms energy: -159.570275 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -573.336896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613067 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.008 local terms energy: -151.893773 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -556.536871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.536871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170431 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.003 local terms energy: -149.757168 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -523.193365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.193365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.772374 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -146.566 Base-Backbone interact. energy: 3.217 local terms energy: -137.610878 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -495.186262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.100789 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -138.004 Base-Backbone interact. energy: 0.755 local terms energy: -133.299628 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -489.938477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.938477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.769501 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.056 local terms energy: -122.956633 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 3.831 (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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -470.945012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.945012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.131828 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -131.719 Base-Backbone interact. energy: 1.891 local terms energy: -118.806652 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -601.433113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731558 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -170.010340 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -597.196026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740397 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.041 local terms energy: -167.643167 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -589.414311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752040 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -162.123952 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -577.279270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921051 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.043 local terms energy: -152.751151 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -51.015 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -560.696533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.146119 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.002 local terms energy: -136.537910 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -46.061 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -563.192961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.192961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387541 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.438 local terms energy: -151.183674 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.153 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -518.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801525 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.757 local terms energy: -135.665029 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -35.980 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -525.854144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033461 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -146.429 Base-Backbone interact. energy: 3.017 local terms energy: -142.820095 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -502.275917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.159399 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -134.014 Base-Backbone interact. energy: 1.900 local terms energy: -132.154884 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.883 (S_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: 280 Temperature: 1.350000 Total energy: -467.654248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.654248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.853244 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -128.182 Base-Backbone interact. energy: 0.785 local terms energy: -114.743082 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -598.090603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206640 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.014 local terms energy: -165.972034 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.780 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -586.376374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577976 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.012 local terms energy: -153.752940 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -580.220105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413907 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.239 local terms energy: -152.485750 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -574.701988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230005 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.001 local terms energy: -145.914234 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -563.759939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499347 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.004 local terms energy: -142.144569 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340565 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.205791 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.786 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: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -508.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.339936 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -141.806 Base-Backbone interact. energy: 0.974 local terms energy: -127.709869 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -504.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.083967 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -141.046 Base-Backbone interact. energy: -1.080 local terms energy: -134.472958 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -487.311791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965262 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -134.155 Base-Backbone interact. energy: 0.369 local terms energy: -124.627286 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 5.653 (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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -484.392786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780447 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -133.276 Base-Backbone interact. energy: 0.929 local terms energy: -125.199635 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.369 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.319552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564180 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.002 local terms energy: -163.593249 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.112484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174799 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.002 local terms energy: -158.795484 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -50.335 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -580.716716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974351 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.001 local terms energy: -156.896306 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -572.938925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362969 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.011 local terms energy: -152.495734 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.561 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -577.665805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106129 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.002 local terms energy: -153.645507 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -552.815873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314621 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.018 local terms energy: -139.364807 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -512.473206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727389 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.264 local terms energy: -132.428290 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.899 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -503.616084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.616084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.225184 (E_RNA) where: Base-Base interactions energy: -369.944 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.425 local terms energy: -134.856455 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -502.405179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.405179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.469782 (E_RNA) where: Base-Base interactions energy: -372.666 where: short stacking energy: -133.773 Base-Backbone interact. energy: 4.912 local terms energy: -135.716502 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -477.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839170 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.158 local terms energy: -112.945351 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -34.862 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -610.648883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855749 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.001 local terms energy: -170.114549 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.316922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.316922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586486 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -169.921727 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -52.111 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: 283 Temperature: 1.000000 Total energy: -583.936690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518694 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.905450 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -578.281191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547045 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.127 local terms energy: -164.930079 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -49.643 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: 283 Temperature: 1.100000 Total energy: -565.347785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825540 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.010 local terms energy: -146.782713 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.163 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -557.255216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520401 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.001 local terms energy: -145.668847 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -507.491944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.491944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768118 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -138.801 Base-Backbone interact. energy: 0.513 local terms energy: -136.441648 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 4.276 (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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -504.565634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750807 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -148.406 Base-Backbone interact. energy: 1.422 local terms energy: -128.712547 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -489.568374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.568374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078567 (E_RNA) where: Base-Base interactions energy: -372.194 where: short stacking energy: -140.732 Base-Backbone interact. energy: 0.235 local terms energy: -120.120000 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -482.230622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679504 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -139.647 Base-Backbone interact. energy: 3.675 local terms energy: -127.179142 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -596.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369510 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.042 local terms energy: -158.481004 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -591.162780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.162780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449309 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -163.101 Base-Backbone interact. energy: 1.251 local terms energy: -164.528413 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -574.530456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817788 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.434 local terms energy: -156.965134 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -570.690533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950815 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.001 local terms energy: -148.625582 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -563.953206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237319 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.733 local terms energy: -147.709775 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -548.166071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424982 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.003 local terms energy: -155.258917 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.359 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -510.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.304542 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -137.253 Base-Backbone interact. energy: 2.188 local terms energy: -143.201912 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -501.223625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.223625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.034459 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.926 local terms energy: -140.921667 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -488.334433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.428830 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -139.584 Base-Backbone interact. energy: 5.472 local terms energy: -145.034971 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 2.094 (S_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: 284 Temperature: 1.350000 Total energy: -491.405715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.405715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.789809 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -130.093 Base-Backbone interact. energy: 0.939 local terms energy: -129.878699 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.299 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.626252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.626252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.027782 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.295 local terms energy: -173.444413 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -583.035686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486873 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.006 local terms energy: -159.036844 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.696802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933820 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.005 local terms energy: -163.182681 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.654 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: 285 Temperature: 1.050000 Total energy: -578.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844123 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.002 local terms energy: -164.566890 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.608393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026011 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.002 local terms energy: -152.410590 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.462 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -561.685050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524868 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.003 local terms energy: -141.969448 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.493 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -512.536593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133429 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.254 local terms energy: -130.034129 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -35.420 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -491.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570505 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -127.289 Base-Backbone interact. energy: 1.472 local terms energy: -125.597262 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -501.159619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.398213 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.462 local terms energy: -129.277518 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 5.239 (S_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: 285 Temperature: 1.350000 Total energy: -472.099977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.916623 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.446 local terms energy: -116.246596 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -594.687148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.687148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929552 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.290 local terms energy: -165.891097 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -585.684202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784669 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.006 local terms energy: -153.300911 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -588.322312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422729 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -158.427457 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.621 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -575.671047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176313 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.001 local terms energy: -158.888356 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -567.408119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808955 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.037 local terms energy: -145.682694 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -571.269093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912498 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.711 local terms energy: -157.463657 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.257 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -506.661895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.661895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772409 (E_RNA) where: Base-Base interactions energy: -370.586 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.171 local terms energy: -138.015016 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.755 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -498.007676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.212445 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.114 local terms energy: -140.727683 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -37.132 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -474.081228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865288 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -125.330 Base-Backbone interact. energy: 0.998 local terms energy: -120.048074 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -488.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882345 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.473 local terms energy: -137.780637 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.992557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287515 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.019 local terms energy: -176.993424 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648500 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.075 local terms energy: -159.201000 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.234 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: 287 Temperature: 1.000000 Total energy: -590.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685740 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.283 local terms energy: -162.290870 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -570.373568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974208 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.004 local terms energy: -151.506927 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -570.933838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421004 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.001 local terms energy: -150.805867 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.579 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -552.976741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319209 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.010 local terms energy: -151.716774 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -491.267373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.267373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093167 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -129.069 Base-Backbone interact. energy: -0.214 local terms energy: -122.032887 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -35.817 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -508.864720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425985 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -133.931 Base-Backbone interact. energy: 0.217 local terms energy: -139.187448 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -40.437 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -472.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.767930 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -122.283 Base-Backbone interact. energy: 2.454 local terms energy: -118.379679 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -476.987555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.987555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.620828 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -134.713 Base-Backbone interact. energy: 0.797 local terms energy: -118.034271 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.633 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -594.632268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008226 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -158.847450 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.393 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: 288 Temperature: 0.950000 Total energy: -598.997997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643382 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -163.394 Base-Backbone interact. energy: 0.098 local terms energy: -169.339431 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -584.946626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385348 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.123 local terms energy: -163.089217 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -50.503 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -573.687393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.791996 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.000 local terms energy: -151.257707 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -571.534460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854301 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.000 local terms energy: -154.685156 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -560.903184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152664 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.001 local terms energy: -148.998017 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -48.039 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -500.363691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.425635 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -137.191 Base-Backbone interact. energy: 2.119 local terms energy: -138.671282 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -37.484 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -502.264057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.264057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.176235 (E_RNA) where: Base-Base interactions energy: -373.126 where: short stacking energy: -137.292 Base-Backbone interact. energy: 0.469 local terms energy: -132.518744 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -479.766145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.824185 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -125.771 Base-Backbone interact. energy: 6.919 local terms energy: -130.690001 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -482.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.051164 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -136.844 Base-Backbone interact. energy: 4.813 local terms energy: -121.865027 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.841 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -590.301631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428560 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.001 local terms energy: -160.355886 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -47.120 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: 289 Temperature: 0.950000 Total energy: -588.498319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336990 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -164.290737 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.895 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.979469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200504 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -157.029711 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -574.313545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730469 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.008 local terms energy: -148.335844 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -556.358270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851947 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.000 local terms energy: -142.586701 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.218 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -559.754739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188486 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.047 local terms energy: -154.299885 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -508.518694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.518694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557039 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -144.159 Base-Backbone interact. energy: 7.175 local terms energy: -132.187066 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -41.772 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -485.424404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586808 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -127.695 Base-Backbone interact. energy: -1.640 local terms energy: -137.475942 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -485.856756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.856756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.309789 (E_RNA) where: Base-Base interactions energy: -360.487 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.343 local terms energy: -127.479648 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -39.678 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -478.945493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.945493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.710721 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -128.951 Base-Backbone interact. energy: -2.727 local terms energy: -133.450803 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -596.029124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.029124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220129 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.004 local terms energy: -163.341799 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -583.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905786 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.202813 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -48.368 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -585.450785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890249 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.028 local terms energy: -150.742598 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.718 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188262 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.043 local terms energy: -153.648266 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.670 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -563.994775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422313 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.004 local terms energy: -142.163185 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -46.294 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -553.462055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354553 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.003 local terms energy: -146.197476 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.309 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -523.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532368 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -140.917 Base-Backbone interact. energy: 0.309 local terms energy: -147.421900 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -40.690 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -495.626778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.626778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648300 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -130.065 Base-Backbone interact. energy: -1.272 local terms energy: -131.152610 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -35.649 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -502.266450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028700 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -130.394 Base-Backbone interact. energy: 3.090 local terms energy: -139.817281 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -37.519 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -470.333938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.333938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.706051 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.870 local terms energy: -126.708879 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -600.517726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557646 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -168.090026 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -593.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494538 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.001 local terms energy: -159.863605 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -53.199 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -574.802033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.802033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116839 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.578 local terms energy: -151.083916 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.787 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: 291 Temperature: 1.050000 Total energy: -570.291859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671321 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.081 local terms energy: -140.878799 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -45.922 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -588.772113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.772113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926194 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.002 local terms energy: -165.576318 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -561.099604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358321 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.003 local terms energy: -145.776630 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -506.778900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347719 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -137.087 Base-Backbone interact. energy: 0.257 local terms energy: -135.273156 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.579 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -499.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702623 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.695 local terms energy: -123.956711 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -496.377376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.377376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.786631 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -135.656 Base-Backbone interact. energy: -0.156 local terms energy: -117.588505 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.409 (S_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: 291 Temperature: 1.350000 Total energy: -494.000856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192740 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -133.097 Base-Backbone interact. energy: -1.040 local terms energy: -123.694260 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -597.074738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145017 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.666592 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -581.962484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.134432 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.000 local terms energy: -161.162214 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782094 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.007 local terms energy: -160.628793 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -594.484208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701046 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.000 local terms energy: -158.973839 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -562.213126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258265 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -156.531 Base-Backbone interact. energy: 2.072 local terms energy: -156.019383 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -571.889432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187042 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.801 local terms energy: -147.668314 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.989 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: 292 Temperature: 1.200000 Total energy: -491.641080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.823453 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -135.984 Base-Backbone interact. energy: 0.554 local terms energy: -122.706171 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -33.253 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -492.084704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.084704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910756 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.072 local terms energy: -116.479593 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -38.725 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -472.628275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.518085 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.396 local terms energy: -124.826991 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -476.538926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.538926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870210 (E_RNA) where: Base-Base interactions energy: -360.425 where: short stacking energy: -130.702 Base-Backbone interact. energy: 1.019 local terms energy: -119.464208 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -599.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691897 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.578778 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -595.327865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753275 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.000 local terms energy: -167.892274 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -589.047910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.047910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421909 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.025 local terms energy: -155.876485 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -564.274256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616326 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.879 local terms energy: -155.846544 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -563.236299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.236299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414852 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.005 local terms energy: -148.397703 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -572.116148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778464 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.003 local terms energy: -148.056338 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -49.971 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -504.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.679145 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -134.069 Base-Backbone interact. energy: 0.854 local terms energy: -122.198964 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.177 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -499.129975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203150 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.211 local terms energy: -130.138420 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -483.107924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.107924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788259 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -129.751 Base-Backbone interact. energy: 2.451 local terms energy: -124.164056 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.680 (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: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -470.457050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.457050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689482 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.101 local terms energy: -118.380007 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -596.785097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038330 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.166 local terms energy: -172.614470 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -594.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565811 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.013 local terms energy: -168.322903 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -583.724762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162736 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.601 local terms energy: -165.843990 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -570.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440564 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.008 local terms energy: -157.603806 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.234 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -566.955704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549180 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.301567 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -49.159 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -549.342008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617044 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.009 local terms energy: -144.414927 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -512.844738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.791370 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.157 local terms energy: -129.727414 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -41.874 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -487.888399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.888399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.018301 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -133.011 Base-Backbone interact. energy: 0.038 local terms energy: -127.997161 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -474.390492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.390492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456837 (E_RNA) where: Base-Base interactions energy: -347.981 where: short stacking energy: -129.990 Base-Backbone interact. energy: -1.493 local terms energy: -129.982231 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -478.919310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.668742 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -129.617 Base-Backbone interact. energy: 0.136 local terms energy: -134.275649 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -600.779591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859933 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.002 local terms energy: -166.540744 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -52.524 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -590.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528671 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.751287 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -581.538673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826318 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.010 local terms energy: -156.045235 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -574.062372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522171 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.157 local terms energy: -155.247559 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.365 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -574.954260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211982 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.302639 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.331354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939739 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.006 local terms energy: -146.523952 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -512.264952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.264952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634465 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -145.652 Base-Backbone interact. energy: 2.621 local terms energy: -121.017207 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -490.530699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.530699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737244 (E_RNA) where: Base-Base interactions energy: -355.037 where: short stacking energy: -131.747 Base-Backbone interact. energy: 1.114 local terms energy: -139.814430 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -468.971071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.971071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498689 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -127.712 Base-Backbone interact. energy: 0.653 local terms energy: -125.318682 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -36.975 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -491.451995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.451995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184403 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.518 local terms energy: -123.617218 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.795783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.795783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928859 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -171.154578 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508943 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.403036 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -577.679110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933102 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.005 local terms energy: -157.220408 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.835 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -576.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693916 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.012 local terms energy: -158.810334 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -574.193200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636720 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -149.819889 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -568.715128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.715128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341515 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.788 local terms energy: -159.007457 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.023 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -506.827382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.827382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.163947 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -143.816 Base-Backbone interact. energy: 1.576 local terms energy: -129.889604 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -515.427914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698126 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.715 local terms energy: -130.654313 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -488.316131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.403790 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -138.239 Base-Backbone interact. energy: 0.624 local terms energy: -123.811471 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -474.352130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.560774 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -136.785 Base-Backbone interact. energy: 1.090 local terms energy: -111.898754 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -598.965264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327394 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.125 local terms energy: -164.222103 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.695 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -588.938122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373487 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.000 local terms energy: -160.169126 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -595.922567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192344 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.001 local terms energy: -167.184203 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -581.766027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943295 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.001 local terms energy: -161.390558 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -577.283350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633383 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.002 local terms energy: -157.099440 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -570.258845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772882 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.003 local terms energy: -159.894666 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.627 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -503.790725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.790725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.409202 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -140.421 Base-Backbone interact. energy: 0.636 local terms energy: -123.445512 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -511.624662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.624662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717367 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -136.521 Base-Backbone interact. energy: 0.771 local terms energy: -143.582179 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -490.461526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.461526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824495 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.342 local terms energy: -122.004807 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.301242 (E_RNA) where: Base-Base interactions energy: -352.260 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.187 local terms energy: -132.854608 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -593.812692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878813 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.000 local terms energy: -160.324659 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473032 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.016 local terms energy: -164.536226 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.163 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -599.747246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953159 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.000 local terms energy: -174.291308 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -581.857052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051538 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.662 local terms energy: -153.447829 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -572.868268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197692 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.000 local terms energy: -142.901853 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -548.069868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045180 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.021 local terms energy: -151.950975 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -514.794328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.020679 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -142.697 Base-Backbone interact. energy: 4.609 local terms energy: -130.377443 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -502.837519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.536902 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.723 local terms energy: -128.300558 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -488.914647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.580071 (E_RNA) where: Base-Base interactions energy: -359.981 where: short stacking energy: -133.411 Base-Backbone interact. energy: 1.250 local terms energy: -131.849936 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -467.921860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.037978 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -136.163 Base-Backbone interact. energy: 0.843 local terms energy: -127.033540 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -599.411283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661070 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.157 local terms energy: -164.699175 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -595.589081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930652 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -164.637929 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -590.446804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537401 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.050 local terms energy: -156.775543 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100249 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.994253 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.008 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -585.063131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143112 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.002 local terms energy: -153.801360 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -544.574812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968402 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.281 local terms energy: -144.163188 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -520.615134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.799495 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.413 local terms energy: -124.106947 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -503.267742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.267742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307092 (E_RNA) where: Base-Base interactions energy: -375.846 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.177 local terms energy: -129.284181 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -495.585661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.585661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.965732 (E_RNA) where: Base-Base interactions energy: -377.431 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.264 local terms energy: -121.270941 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -475.192797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.192797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471007 (E_RNA) where: Base-Base interactions energy: -356.833 where: short stacking energy: -136.814 Base-Backbone interact. energy: -0.117 local terms energy: -120.521616 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.218851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456254 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.002 local terms energy: -171.873797 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -593.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023996 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.009 local terms energy: -158.149701 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.654 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -595.666042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036939 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.241 local terms energy: -160.765185 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -577.103132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.103132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257634 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -145.645002 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -573.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223171 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.000 local terms energy: -150.276201 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -534.254100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267617 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.038 local terms energy: -148.621295 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.563 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -512.861079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.136348 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -143.091 Base-Backbone interact. energy: 1.230 local terms energy: -140.824767 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -499.083425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.061364 (E_RNA) where: Base-Base interactions energy: -364.288 where: short stacking energy: -133.569 Base-Backbone interact. energy: 0.760 local terms energy: -139.533331 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -44.086 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -497.394835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.584729 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.060 local terms energy: -129.746088 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -460.931699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.931699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.950856 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -126.675 Base-Backbone interact. energy: 0.970 local terms energy: -117.525501 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -35.158 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -600.399902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646070 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.044 local terms energy: -167.327977 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -588.715589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173048 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.242 local terms energy: -158.403815 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -51.471 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -587.210542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449967 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.395109 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -566.341504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.041805 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.578 local terms energy: -164.187719 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.357 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: 301 Temperature: 1.100000 Total energy: -568.077265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529117 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.846528 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.141 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -552.684774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042054 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.004 local terms energy: -138.731605 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -47.307 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -510.620992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.620992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813977 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -134.732 Base-Backbone interact. energy: 0.582 local terms energy: -130.166539 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -38.113 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -504.680758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.680758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734605 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -133.701 Base-Backbone interact. energy: 3.108 local terms energy: -141.596560 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.298 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -490.186566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.186566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.886230 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -129.883 Base-Backbone interact. energy: 1.738 local terms energy: -135.016929 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -40.762 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -467.758556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.758556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098011 (E_RNA) where: Base-Base interactions energy: -352.875 where: short stacking energy: -132.508 Base-Backbone interact. energy: 0.479 local terms energy: -118.702517 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 3.339 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -601.708407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166772 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.164 local terms energy: -170.709927 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.124584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.124584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428805 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.000 local terms energy: -163.919940 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.706 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -593.395945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947655 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -165.639418 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -567.101476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.101476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375124 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.241 local terms energy: -145.742495 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -563.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995730 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.633 local terms energy: -147.968688 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -47.009 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -557.258976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548542 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.010 local terms energy: -144.819578 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.374 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: 302 Temperature: 1.200000 Total energy: -504.617576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.672934 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -140.886 Base-Backbone interact. energy: -1.887 local terms energy: -123.003507 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -37.570 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -501.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.295255 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.518 local terms energy: -135.075917 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -37.296 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -498.517009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216317 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -134.898 Base-Backbone interact. energy: 0.520 local terms energy: -134.047517 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -38.409 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -502.753377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.180806 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.653 local terms energy: -132.990208 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -593.853891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392036 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.078 local terms energy: -168.400904 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.912 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.869336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345713 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.001 local terms energy: -161.735582 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.545927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646221 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -163.919185 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.100 (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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -567.682430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529997 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -150.334513 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.640 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -568.359568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689846 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.000 local terms energy: -149.299671 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.349 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166168 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -138.336460 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -47.887 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -515.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.348574 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.303 local terms energy: -133.218541 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -498.977960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.711791 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.737 local terms energy: -124.882096 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.850 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -485.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948897 (E_RNA) where: Base-Base interactions energy: -353.368 where: short stacking energy: -128.166 Base-Backbone interact. energy: 1.623 local terms energy: -138.203780 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -470.957869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.957869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.137190 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -130.974 Base-Backbone interact. energy: 1.922 local terms energy: -112.388532 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -597.604329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015897 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.309475 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.086 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -584.350966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592508 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.295 local terms energy: -157.357069 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.248097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863995 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.009 local terms energy: -159.440632 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -566.643365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071345 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.004 local terms energy: -152.146082 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -573.348175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727726 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.001 local terms energy: -160.011236 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.905 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -554.024010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572576 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.001 local terms energy: -139.051483 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -47.449 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -481.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.115685 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.074 local terms energy: -119.143838 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -492.098954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.053863 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -132.056 Base-Backbone interact. energy: -1.554 local terms energy: -124.795158 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -485.169497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.516353 (E_RNA) where: Base-Base interactions energy: -375.365 where: short stacking energy: -137.854 Base-Backbone interact. energy: 2.560 local terms energy: -113.710843 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -490.272784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.272784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420501 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -133.399 Base-Backbone interact. energy: 0.417 local terms energy: -126.004610 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -601.520409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782383 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.240 local terms energy: -165.841201 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.996 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: 305 Temperature: 0.950000 Total energy: -596.617693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.617693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766328 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.002 local terms energy: -160.230926 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -576.765699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.033992 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.003 local terms energy: -150.121956 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -567.072605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.360972 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.002 local terms energy: -151.272724 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.625 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.645774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719110 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.000 local terms energy: -156.920047 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -558.553369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810347 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -132.322476 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -471.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.206040 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.584 local terms energy: -118.111731 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -487.617371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.617371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845041 (E_RNA) where: Base-Base interactions energy: -359.650 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.024 local terms energy: -130.219008 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -489.001480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.719984 (E_RNA) where: Base-Base interactions energy: -359.889 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.895 local terms energy: -132.936265 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -37.483 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -468.340899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016353 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.141 local terms energy: -121.233128 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.201289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.600579 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.007 local terms energy: -167.842997 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -589.225007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587560 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -160.969182 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -574.528447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413682 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.004 local terms energy: -156.438282 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -565.008583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613137 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.016 local terms energy: -148.791795 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.658 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: 306 Temperature: 1.100000 Total energy: -560.161307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130005 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.001 local terms energy: -153.187262 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -559.876614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228223 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.009 local terms energy: -142.707047 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -49.211 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -512.087221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398762 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.490 local terms energy: -131.254980 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -467.244879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.244879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.523654 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -120.846 Base-Backbone interact. energy: 3.059 local terms energy: -125.554801 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.523 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -495.588846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.588846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.334894 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -143.904 Base-Backbone interact. energy: 1.077 local terms energy: -123.318897 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.348 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -464.066727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.066727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328576 (E_RNA) where: Base-Base interactions energy: -352.952 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.089 local terms energy: -118.700160 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -595.901141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356555 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.289 local terms energy: -167.222398 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -51.144 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -597.820782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175315 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.000 local terms energy: -165.159160 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.369755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834462 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.001 local terms energy: -160.685448 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -571.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715307 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.001 local terms energy: -158.354429 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -50.625 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -565.310017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.117425 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.577 local terms energy: -152.947905 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -50.530 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -570.809155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249700 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.001 local terms energy: -149.971800 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -506.021066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.021066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450477 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -142.450 Base-Backbone interact. energy: 5.158 local terms energy: -133.205724 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -506.703414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.275693 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -140.533 Base-Backbone interact. energy: 0.469 local terms energy: -135.429552 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -496.219835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.831955 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -132.025 Base-Backbone interact. energy: -1.104 local terms energy: -136.709275 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 6.612 (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: 307 Temperature: 1.350000 Total energy: -478.054647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.054647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.376568 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.774 local terms energy: -128.581235 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -598.114649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526188 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.042 local terms energy: -159.872434 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -51.755 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.060898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289976 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.001 local terms energy: -161.564466 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -578.917914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332285 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.383 local terms energy: -157.101407 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.862 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -579.422083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115054 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.000 local terms energy: -154.792345 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -571.925774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221636 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.024 local terms energy: -148.655644 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -566.744526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167043 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.002 local terms energy: -151.240432 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.856 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -511.807766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637756 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -141.817 Base-Backbone interact. energy: 4.005 local terms energy: -135.720408 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -500.865414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.865414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735681 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -133.328 Base-Backbone interact. energy: 1.086 local terms energy: -124.785911 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -39.757 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -479.264416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970296 (E_RNA) where: Base-Base interactions energy: -354.720 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.296 local terms energy: -128.561556 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -474.510016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411622 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.620 local terms energy: -125.308923 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 5.902 (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: 309 Temperature: 0.900000 Total energy: -595.575059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754018 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.240 local terms energy: -161.171917 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -590.700923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080388 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.019 local terms energy: -155.511701 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -585.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590131 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.849099 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.128 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -579.296994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660685 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -153.334530 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.891 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -570.705779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.294981 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.002 local terms energy: -154.846485 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -564.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348284 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.011 local terms energy: -152.908319 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -503.485208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.510017 (E_RNA) where: Base-Base interactions energy: -375.194 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.462 local terms energy: -130.853981 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 3.025 (S_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: 309 Temperature: 1.250000 Total energy: -492.043861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.043861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.152405 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.611 local terms energy: -129.354971 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -472.950687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046468 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -134.975 Base-Backbone interact. energy: 0.063 local terms energy: -111.990723 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -482.267810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.197893 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -128.364 Base-Backbone interact. energy: 0.656 local terms energy: -134.402969 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -590.610351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676420 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.001 local terms energy: -157.056253 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.229 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -587.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706374 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.019 local terms energy: -162.675052 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.577 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -581.562997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767599 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.002 local terms energy: -157.667305 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.704 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -579.912648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271851 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.002 local terms energy: -151.036174 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.841 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -568.334884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631481 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.041 local terms energy: -151.860476 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -574.767096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219726 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.000 local terms energy: -154.492228 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -529.626541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770905 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -148.627 Base-Backbone interact. energy: -1.385 local terms energy: -133.600695 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -497.471096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.471096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.300482 (E_RNA) where: Base-Base interactions energy: -368.724 where: short stacking energy: -134.429 Base-Backbone interact. energy: 3.834 local terms energy: -135.410870 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -505.210849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.210849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156066 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -133.374 Base-Backbone interact. energy: 3.726 local terms energy: -135.017806 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -473.232700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.232700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.662384 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -131.008 Base-Backbone interact. energy: -1.096 local terms energy: -126.487203 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -595.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.499136 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.002 local terms energy: -164.812159 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -593.962395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299532 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.043 local terms energy: -159.281493 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.312 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -586.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796971 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.010 local terms energy: -168.233112 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -51.037 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -588.553530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335030 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.002 local terms energy: -162.631416 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.045 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.746879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287527 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.123 local terms energy: -150.941425 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -516.824389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495098 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.314 local terms energy: -139.923447 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 2.671 (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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -557.391686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676836 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.004 local terms energy: -151.748683 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -506.126329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.986711 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.974 local terms energy: -129.208112 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -486.702937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.702937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.240700 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.822 local terms energy: -139.145891 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -35.940 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -481.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.904291 (E_RNA) where: Base-Base interactions energy: -359.590 where: short stacking energy: -128.253 Base-Backbone interact. energy: 2.448 local terms energy: -127.770936 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.370233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552297 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.042 local terms energy: -159.563381 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -587.409372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826703 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.016 local terms energy: -162.952903 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.952889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257507 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.575 local terms energy: -157.048262 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -47.738 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -580.720049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883177 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.005 local terms energy: -152.592341 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -571.027256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685825 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.000 local terms energy: -159.658491 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -524.128268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294607 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -143.482 Base-Backbone interact. energy: 0.091 local terms energy: -141.111067 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 4.166 (S_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: -552.478419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662378 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.058 local terms energy: -142.963067 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -507.814271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.814271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.436251 (E_RNA) where: Base-Base interactions energy: -379.001 where: short stacking energy: -146.001 Base-Backbone interact. energy: 0.013 local terms energy: -131.063781 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -495.668867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.668867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152661 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.487 local terms energy: -126.852058 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -492.966826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.850928 (E_RNA) where: Base-Base interactions energy: -363.967 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.372 local terms energy: -129.511699 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -604.025987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.025987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158320 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.245 local terms energy: -165.484806 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -592.749950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376208 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.002 local terms energy: -154.825487 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.757 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -575.591061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253889 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.003 local terms energy: -153.715978 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.663 (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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -581.214875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258263 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -162.669 Base-Backbone interact. energy: 0.762 local terms energy: -165.203338 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -575.363929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913509 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.293 local terms energy: -152.674107 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.478 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: 313 Temperature: 1.150000 Total energy: -562.247065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459659 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.003 local terms energy: -151.472606 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -516.597779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304145 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.734 local terms energy: -125.052253 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -496.502379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.502379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.901497 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.563 local terms energy: -125.823750 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -492.330021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560099 (E_RNA) where: Base-Base interactions energy: -373.959 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.611 local terms energy: -120.530138 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -465.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014217 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.801 local terms energy: -109.696236 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -599.019777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.019777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289108 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -171.798884 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -49.888 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -594.188543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290075 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.027 local terms energy: -162.127734 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.544005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605651 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.727768 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.719881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805265 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.003 local terms energy: -148.476275 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -559.237931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.690356 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.032 local terms energy: -144.343719 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.062 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.057979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.057979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378589 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.174 local terms energy: -148.000123 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -48.807 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -503.265991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.265991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.706787 (E_RNA) where: Base-Base interactions energy: -386.363 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.330 local terms energy: -120.013537 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -494.618368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.618368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489964 (E_RNA) where: Base-Base interactions energy: -371.576 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.122 local terms energy: -124.792458 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -507.084395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.084395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762293 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.569 local terms energy: -127.925634 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -472.913516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.647834 (E_RNA) where: Base-Base interactions energy: -356.350 where: short stacking energy: -127.458 Base-Backbone interact. energy: 1.576 local terms energy: -121.874117 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -600.755313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164970 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.385319 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -592.652675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021877 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.000 local terms energy: -161.278561 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -586.375702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885906 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.002 local terms energy: -158.288280 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.900597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506374 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.008 local terms energy: -149.699897 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.371 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -571.640790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934914 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.013 local terms energy: -157.159611 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -556.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511361 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.002 local terms energy: -144.743837 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -523.477023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900467 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -147.734 Base-Backbone interact. energy: -1.450 local terms energy: -138.986521 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -502.936683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576106 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -138.629 Base-Backbone interact. energy: 1.881 local terms energy: -135.631183 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -37.471 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -494.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.552036 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.498 local terms energy: -131.976694 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -35.883 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -453.726318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.726318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771053 (E_RNA) where: Base-Base interactions energy: -336.123 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.171 local terms energy: -121.476923 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -600.042384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.042384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246097 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.000 local terms energy: -166.009833 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -593.499571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732122 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.043 local terms energy: -157.395758 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.596 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -576.371360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.371360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591357 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.972509 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -568.849311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538657 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.294 local terms energy: -151.937664 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.683111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834075 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.251250 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -544.465415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080212 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.003 local terms energy: -146.435405 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -526.879928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.879928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432076 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -147.052 Base-Backbone interact. energy: 1.999 local terms energy: -125.149222 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -497.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.905896 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -134.004 Base-Backbone interact. energy: 0.317 local terms energy: -132.807168 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 5.375 (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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -488.030917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527078 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -134.852 Base-Backbone interact. energy: 2.325 local terms energy: -132.820801 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -40.568 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -471.600720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.294626 (E_RNA) where: Base-Base interactions energy: -347.846 where: short stacking energy: -128.580 Base-Backbone interact. energy: 0.146 local terms energy: -125.593919 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.746159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.746159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.159362 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.123 local terms energy: -170.420757 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -580.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014223 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -156.279860 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -585.850807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287708 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -158.853226 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -593.707926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441023 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.041 local terms energy: -170.752197 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.332487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719903 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.001 local terms energy: -143.107846 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -49.014 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -543.893327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.893327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477860 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.070 local terms energy: -145.299767 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -506.751195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.751195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415820 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.908 local terms energy: -134.340634 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -514.339728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845281 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -141.914 Base-Backbone interact. energy: 0.832 local terms energy: -126.853854 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -485.107821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.107821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975067 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -133.112 Base-Backbone interact. energy: 0.643 local terms energy: -124.685043 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -473.217160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.217160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.254799 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -140.123 Base-Backbone interact. energy: 1.275 local terms energy: -112.027124 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -591.612247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435075 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.002 local terms energy: -167.182067 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.486 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -589.100531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462168 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.002 local terms energy: -166.027204 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -581.004210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375179 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.241 local terms energy: -162.793234 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -584.152562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.152562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835293 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -167.458232 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -564.069632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.694052 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.000 local terms energy: -147.946230 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.006 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -548.438767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.438767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814244 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.004 local terms energy: -143.999129 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -46.695 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -513.884010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.452407 (E_RNA) where: Base-Base interactions energy: -395.195 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.504 local terms energy: -120.753468 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -499.762931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.762931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.473933 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -136.570 Base-Backbone interact. energy: 0.546 local terms energy: -134.069361 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -498.514430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967106 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -139.015 Base-Backbone interact. energy: 0.609 local terms energy: -128.716256 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -485.916664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926264 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -141.053 Base-Backbone interact. energy: 0.023 local terms energy: -118.027808 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -596.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353389 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.003 local terms energy: -167.121517 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.977961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667830 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.007 local terms energy: -172.664543 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -53.527 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -582.281717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836733 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.002 local terms energy: -157.940681 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -578.437122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359957 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.002 local terms energy: -159.722927 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.945 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -573.986571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089136 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.014 local terms energy: -158.529066 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -553.093739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354353 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.004 local terms energy: -152.120735 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -512.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789079 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -139.626 Base-Backbone interact. energy: -1.952 local terms energy: -144.322709 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -486.429741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.429741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.071280 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.033 local terms energy: -111.343789 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 5.642 (S_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: 319 Temperature: 1.300000 Total energy: -482.472332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.472332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.400286 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.261 local terms energy: -121.915607 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -476.514910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.514910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.846099 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.506 local terms energy: -120.682850 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -599.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331829 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.008 local terms energy: -165.727900 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -584.488122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897729 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.000 local terms energy: -154.252855 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.623 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -586.493634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282091 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.001 local terms energy: -161.720424 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.292 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -573.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312590 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.042 local terms energy: -155.508926 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.963 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -570.921052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703057 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.005 local terms energy: -155.892460 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -564.918708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164431 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.012 local terms energy: -149.673470 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -509.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264000 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.277 local terms energy: -130.649841 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -513.266301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170983 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -143.094 Base-Backbone interact. energy: 0.039 local terms energy: -135.121379 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -487.120531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.120531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760627 (E_RNA) where: Base-Base interactions energy: -360.987 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.465 local terms energy: -128.308858 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -483.467537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.467537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161139 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -139.032 Base-Backbone interact. energy: 0.225 local terms energy: -114.686882 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.209922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.209922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324648 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.003 local terms energy: -169.385545 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.440 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -584.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106154 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.018 local terms energy: -157.722106 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.246 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -574.747554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025195 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.002 local terms energy: -150.042256 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.318 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -577.787883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133039 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -167.225 Base-Backbone interact. energy: 1.166 local terms energy: -145.564571 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -50.068 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -562.806052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162661 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.293 local terms energy: -145.519086 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.200195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721999 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.447 local terms energy: -143.722071 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -511.446967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.430293 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.482 local terms energy: -134.736113 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -35.186 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -496.520806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.520806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.549023 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -144.309 Base-Backbone interact. energy: -2.139 local terms energy: -128.429756 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -39.697 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -477.614232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.614232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.469181 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -126.379 Base-Backbone interact. energy: 3.215 local terms energy: -127.116519 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.223 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -494.454319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.454319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369697 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.451 local terms energy: -124.547891 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -594.670443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931236 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.011 local terms energy: -160.837725 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -590.818239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194209 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.007 local terms energy: -161.719162 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.524 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -566.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332672 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.010 local terms energy: -150.656355 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -572.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549631 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.396 local terms energy: -153.616784 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -561.094091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.313584 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.003 local terms energy: -146.863558 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -555.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630105 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.006 local terms energy: -141.095923 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -49.468 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -520.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.030072 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -143.913 Base-Backbone interact. energy: 0.004 local terms energy: -136.833231 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 3.824 (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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -507.818555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.179366 (E_RNA) where: Base-Base interactions energy: -374.227 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.490 local terms energy: -135.462406 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -475.773395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.773395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.611122 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.181 local terms energy: -118.731846 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -473.199602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.746022 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.626 local terms energy: -115.893832 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -596.436712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836198 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -162.724428 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -587.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258121 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.244 local terms energy: -162.142291 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -585.428300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572795 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.004 local terms energy: -162.256634 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.738 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -570.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465624 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.469316 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.777 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -562.474069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614410 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.001 local terms energy: -142.009245 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -526.455116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.455116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.834500 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -145.424 Base-Backbone interact. energy: 2.912 local terms energy: -132.276456 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -40.954 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -548.987884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304090 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.057 local terms energy: -151.328987 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.797 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -509.338746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.338746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.706754 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -144.164 Base-Backbone interact. energy: 0.414 local terms energy: -125.375812 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -492.071855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.394536 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -132.510 Base-Backbone interact. energy: -1.414 local terms energy: -139.764744 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 5.323 (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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -476.389672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.389672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.909785 (E_RNA) where: Base-Base interactions energy: -356.009 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.059 local terms energy: -123.791077 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -593.743031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.992624 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.002 local terms energy: -157.868724 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -591.255453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705659 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.865832 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.175 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -582.174084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.174084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257121 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.239 local terms energy: -153.726562 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.191 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -573.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130179 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.002 local terms energy: -155.161939 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -543.212738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.212738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.706311 (E_RNA) where: Base-Base interactions energy: -391.745 where: short stacking energy: -149.623 Base-Backbone interact. energy: 4.618 local terms energy: -156.578498 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -42.983 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -559.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471849 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.007 local terms energy: -147.037522 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -49.224 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -550.668674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058179 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.011 local terms energy: -149.248145 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -47.913 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: 324 Temperature: 1.250000 Total energy: -488.577819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114390 (E_RNA) where: Base-Base interactions energy: -367.107 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.748 local terms energy: -125.258989 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -495.740994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.371972 (E_RNA) where: Base-Base interactions energy: -366.514 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.493 local terms energy: -133.042114 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -482.035804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.439477 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.564 local terms energy: -117.539759 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.404 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -589.921023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321248 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -153.222352 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.120 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -589.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171968 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.000 local terms energy: -162.003441 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -580.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392864 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.001 local terms energy: -158.521422 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -577.583763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944498 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.000 local terms energy: -158.236011 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.461 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: 325 Temperature: 1.100000 Total energy: -537.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.001797 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.759 local terms energy: -141.227431 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -549.493331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155527 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.610 local terms energy: -148.790195 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -547.067340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769277 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.002 local terms energy: -146.316945 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -48.083 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -499.668951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.668951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.344779 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.062 local terms energy: -122.429231 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -506.657896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521600 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.701 local terms energy: -132.781668 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -483.571402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.571402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.522128 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -130.244 Base-Backbone interact. energy: 2.728 local terms energy: -124.402202 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.270869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851674 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -164.237157 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -591.574516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840843 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.156 local terms energy: -167.313888 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.578206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100492 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -154.427953 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.062 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.742840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117905 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.216 local terms energy: -159.172281 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.829 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: 326 Temperature: 1.100000 Total energy: -537.789746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.789746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992285 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.170 local terms energy: -140.341768 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.183069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749225 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.539 local terms energy: -154.164674 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.843 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -552.848296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356455 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.280 local terms energy: -139.840747 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.647 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -496.894153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.100500 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -136.484 Base-Backbone interact. energy: -1.007 local terms energy: -136.758555 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -497.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.406969 (E_RNA) where: Base-Base interactions energy: -371.831 where: short stacking energy: -135.079 Base-Backbone interact. energy: -1.891 local terms energy: -125.684794 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -477.729677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.201281 (E_RNA) where: Base-Base interactions energy: -362.222 where: short stacking energy: -139.483 Base-Backbone interact. energy: 2.771 local terms energy: -120.750651 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -612.340184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.340184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405094 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.042 local terms energy: -172.681655 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.237622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474751 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.002 local terms energy: -164.953240 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.726 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -575.029261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118433 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.297 local terms energy: -144.252930 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -579.032540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877708 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.010 local terms energy: -161.818411 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.568 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -535.013191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.013191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.241305 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -149.962 Base-Backbone interact. energy: 2.938 local terms energy: -143.183689 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.490 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.313549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777478 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.002 local terms energy: -149.594967 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.867 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -562.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496953 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.005 local terms energy: -146.003092 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.302 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -502.460765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.460765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164944 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -141.168 Base-Backbone interact. energy: 1.216 local terms energy: -134.171045 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -497.010562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.010562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377897 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -130.951 Base-Backbone interact. energy: -1.335 local terms energy: -135.516362 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -502.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480983 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.343 local terms energy: -120.601935 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 2.555 (S_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: 328 Temperature: 0.900000 Total energy: -602.223032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576760 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.124 local terms energy: -168.469680 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -596.085107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376747 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.000 local terms energy: -156.256862 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -580.197171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458513 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -147.271250 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -49.146 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.042559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582528 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -161.092912 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.985 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -565.163876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546628 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.069 local terms energy: -147.237353 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -526.079125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272355 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -148.671 Base-Backbone interact. energy: 1.413 local terms energy: -129.771835 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -565.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086031 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.002 local terms energy: -151.232349 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -521.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.587439 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -145.855 Base-Backbone interact. energy: 2.579 local terms energy: -145.297137 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -473.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.659161 (E_RNA) where: Base-Base interactions energy: -347.487 where: short stacking energy: -121.199 Base-Backbone interact. energy: -1.076 local terms energy: -126.095984 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -479.972988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.972988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265095 (E_RNA) where: Base-Base interactions energy: -356.199 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.188 local terms energy: -124.878718 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.712533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058880 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.002 local terms energy: -165.480436 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -587.994744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367126 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.817663 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -51.491 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -584.904910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460798 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.002 local terms energy: -157.200274 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.403732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720470 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.486168 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.435136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616261 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.211 local terms energy: -160.938146 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.632 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -562.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317862 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.002 local terms energy: -149.674222 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -510.729100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.729100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974558 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -143.718 Base-Backbone interact. energy: 2.637 local terms energy: -132.573610 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -502.861274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655497 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -141.445 Base-Backbone interact. energy: 1.021 local terms energy: -128.745940 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -493.268746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.268746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.933567 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -133.507 Base-Backbone interact. energy: 5.818 local terms energy: -138.813062 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -484.178542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.178542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.977446 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.654 local terms energy: -113.516060 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -34.508 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -602.652714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307423 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.001 local terms energy: -170.562890 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -590.171801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404058 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.042 local terms energy: -158.054685 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.273 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -584.616920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971759 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.000 local terms energy: -155.290305 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -576.299743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.299743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700393 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.211 local terms energy: -154.133389 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -569.508334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003920 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.001 local terms energy: -149.150907 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.583 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -566.208509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909328 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.003 local terms energy: -151.552350 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -506.367174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.367174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.584748 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -147.247 Base-Backbone interact. energy: 0.871 local terms energy: -124.213917 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -498.588734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801186 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -137.562 Base-Backbone interact. energy: -1.277 local terms energy: -129.989153 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.858 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -487.498469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.498469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.070641 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -130.444 Base-Backbone interact. energy: 1.436 local terms energy: -121.803642 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -500.093896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.101982 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -134.333 Base-Backbone interact. energy: 0.288 local terms energy: -128.604906 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -595.415543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837999 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.257 local terms energy: -163.443301 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -592.852973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044679 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.024 local terms energy: -161.574502 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -579.228607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731905 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.028 local terms energy: -155.431943 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.050 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -583.913330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.913330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263520 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -158.478 Base-Backbone interact. energy: -1.163 local terms energy: -158.811181 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -573.640745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297265 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.000 local terms energy: -151.013144 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.235 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -564.637119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187735 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.001 local terms energy: -153.233924 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -506.149518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.149518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.536123 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -143.259 Base-Backbone interact. energy: 2.612 local terms energy: -126.735327 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -509.324166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998408 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.949 local terms energy: -133.895220 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -36.689 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -494.372739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.376151 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.860 local terms energy: -123.270527 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 5.003 (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: 331 Temperature: 1.350000 Total energy: -479.124005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.124005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475798 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -127.346 Base-Backbone interact. energy: 0.231 local terms energy: -128.442170 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.160672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.345684 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.000 local terms energy: -167.107623 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.927743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217604 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.041 local terms energy: -156.173035 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -584.747939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305258 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.029 local terms energy: -162.339491 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.971 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -581.814275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.814275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.841263 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.007 local terms energy: -156.798875 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -572.044426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316998 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.240 local terms energy: -155.256965 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.487 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -568.136061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833758 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.124407 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -512.826305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.826305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641034 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.336 local terms energy: -121.531234 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -494.969802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.969802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.612341 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -142.674 Base-Backbone interact. energy: 0.643 local terms energy: -118.505446 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -490.105452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.752526 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.447 local terms energy: -127.141920 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.931 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -500.614693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.614693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.456112 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.338 local terms energy: -125.366198 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.570730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.570730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123590 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.001 local terms energy: -167.857200 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -52.516 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.445236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754141 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -163.186820 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -47.986 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -586.246310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374878 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.240 local terms energy: -164.698152 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -581.861784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189930 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -155.041730 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -569.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237707 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.003 local terms energy: -154.163226 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -557.364693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.364693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737239 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.001 local terms energy: -149.873549 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -46.398 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -511.766867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554360 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.427 local terms energy: -129.591582 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -501.517342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076747 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -133.506 Base-Backbone interact. energy: 1.539 local terms energy: -133.059587 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -488.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525879 (E_RNA) where: Base-Base interactions energy: -357.825 where: short stacking energy: -118.521 Base-Backbone interact. energy: 1.116 local terms energy: -132.816798 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -490.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.193495 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.324 local terms energy: -128.546880 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -599.737717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096764 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.002 local terms energy: -159.311161 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -53.141 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -592.433121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921980 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.001 local terms energy: -168.452325 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -582.467544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714491 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -155.422270 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.663366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884624 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -160.399831 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.947 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -561.299420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885784 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.003 local terms energy: -151.240313 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -566.147750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701104 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.001 local terms energy: -147.423175 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -526.899850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.681228 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -146.939 Base-Backbone interact. energy: -1.085 local terms energy: -134.729174 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -510.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513197 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -132.858 Base-Backbone interact. energy: 0.066 local terms energy: -137.371128 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -499.487082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.487082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638213 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.042 local terms energy: -123.049629 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -486.178735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.178735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.126189 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -133.837 Base-Backbone interact. energy: -1.266 local terms energy: -115.539709 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -595.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422348 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.000 local terms energy: -154.573073 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -52.509 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.927631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300420 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.041 local terms energy: -168.007982 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258133 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.005 local terms energy: -148.359320 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -566.017865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377512 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.397 local terms energy: -154.297197 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -578.865417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124354 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.042 local terms energy: -163.469561 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -556.166051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651354 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.001 local terms energy: -132.877683 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -513.158588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.158588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.799743 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -134.155 Base-Backbone interact. energy: -1.178 local terms energy: -131.848867 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.446 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -504.598277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.342166 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -138.672 Base-Backbone interact. energy: 4.285 local terms energy: -141.519613 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -495.592181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.592181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.297176 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.411 local terms energy: -128.315204 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -475.074013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.074013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802478 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.122 local terms energy: -107.745415 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -597.479713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645589 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.002 local terms energy: -167.111703 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.445 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.741661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172627 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.043 local terms energy: -160.634536 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.150 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -588.071822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376802 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.005 local terms energy: -161.028888 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -564.848354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080645 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.043 local terms energy: -148.685666 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -566.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.785502 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.044 local terms energy: -143.152304 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -47.657 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.889357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240987 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.004 local terms energy: -155.844325 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -521.584734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.584734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.385580 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -140.175 Base-Backbone interact. energy: 1.986 local terms energy: -140.339186 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -505.570952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.570952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410021 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -145.955 Base-Backbone interact. energy: 0.422 local terms energy: -139.467340 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -487.470542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.176488 (E_RNA) where: Base-Base interactions energy: -351.665 where: short stacking energy: -125.449 Base-Backbone interact. energy: -0.869 local terms energy: -136.642371 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -486.348403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.353596 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.148 local terms energy: -114.473792 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.031 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -601.348421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396148 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.000 local terms energy: -172.196554 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -592.355073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990166 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -167.851160 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.892 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.951090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381674 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.477 local terms energy: -159.507605 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.140566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439100 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.566 local terms energy: -154.175814 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.763 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -561.039022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450435 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.002 local terms energy: -152.540673 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.772 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -571.156021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503622 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.167 local terms energy: -146.129733 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -512.405441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.405441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.265995 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -145.348 Base-Backbone interact. energy: 1.763 local terms energy: -128.148508 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -499.449309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.449309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906982 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -141.841 Base-Backbone interact. energy: 1.105 local terms energy: -123.427892 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.819 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -492.663040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944680 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.459 local terms energy: -131.891097 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -35.607 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -472.818932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.818932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027504 (E_RNA) where: Base-Base interactions energy: -345.004 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.921 local terms energy: -129.102337 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -601.933194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130537 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.003 local terms energy: -174.155956 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -587.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656536 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.001 local terms energy: -153.770552 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.737 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -587.251915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597935 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.295 local terms energy: -161.396586 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -579.366007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471949 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.243 local terms energy: -149.823273 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -574.731753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.731753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368009 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.005 local terms energy: -149.308524 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -553.322397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768446 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.126 local terms energy: -146.108816 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -47.221 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -516.529972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439453 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -138.083 Base-Backbone interact. energy: 3.286 local terms energy: -137.531332 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -505.269005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.269005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055791 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -139.860 Base-Backbone interact. energy: -1.227 local terms energy: -125.317300 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -478.472331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.472331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.569134 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.264 local terms energy: -130.456254 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -501.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146930 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -137.049 Base-Backbone interact. energy: 0.685 local terms energy: -141.695046 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -598.431083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075772 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.041 local terms energy: -171.591410 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.448 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -594.939562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.939562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086603 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.290 local terms energy: -164.001011 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.782 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -592.805971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974193 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.041 local terms energy: -161.541343 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -568.514321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972157 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.213 local terms energy: -149.158964 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -570.992353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728656 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -149.677143 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -48.648 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: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -540.790905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125922 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.050 local terms energy: -144.459618 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -46.971 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -526.425431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.425431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.290117 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -140.524 Base-Backbone interact. energy: 1.482 local terms energy: -143.953497 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -507.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454654 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.975 local terms energy: -121.464298 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -39.948 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -477.880238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.880238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.930739 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.404 local terms energy: -114.334267 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -32.929 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -503.402805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.108212 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -130.726 Base-Backbone interact. energy: 0.105 local terms energy: -139.099288 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -603.844275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990142 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.041 local terms energy: -165.704184 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -591.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427571 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.003 local terms energy: -163.433038 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -581.607450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725897 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -149.374526 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -577.065503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963451 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.125 local terms energy: -157.458934 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -555.888044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.888044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958268 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.015 local terms energy: -142.019583 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -553.254886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464446 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.008 local terms energy: -149.711735 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -46.673 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -512.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.547738 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -134.372 Base-Backbone interact. energy: 0.380 local terms energy: -151.830708 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 6.893 (S_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: 340 Temperature: 1.250000 Total energy: -499.246947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.246947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.517638 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -137.828 Base-Backbone interact. energy: 1.391 local terms energy: -126.491330 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -481.049423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.049423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711433 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -134.041 Base-Backbone interact. energy: 0.308 local terms energy: -118.338320 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -32.927 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -480.050043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.050043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.037949 (E_RNA) where: Base-Base interactions energy: -351.002 where: short stacking energy: -127.060 Base-Backbone interact. energy: 0.431 local terms energy: -130.467812 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.389719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.389719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533953 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.002 local terms energy: -163.239986 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.801 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -592.681615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242126 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.042 local terms energy: -169.768961 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -583.840311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187244 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.182019 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -585.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154622 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.000 local terms energy: -153.263652 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -529.619520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.593169 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.338 local terms energy: -137.754047 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -561.313014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.313014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.942633 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.002 local terms energy: -154.130450 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -515.032890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.032890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879985 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -149.631 Base-Backbone interact. energy: 1.263 local terms energy: -130.966215 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 4.847 (S_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: 341 Temperature: 1.250000 Total energy: -491.119700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439418 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.315 local terms energy: -125.691836 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -488.669000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.669000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465702 (E_RNA) where: Base-Base interactions energy: -374.527 where: short stacking energy: -134.568 Base-Backbone interact. energy: 3.959 local terms energy: -119.266472 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -445.819404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.744083 (E_RNA) where: Base-Base interactions energy: -344.064 where: short stacking energy: -129.739 Base-Backbone interact. energy: 3.733 local terms energy: -109.412838 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 3.925 (S_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: 342 Temperature: 0.900000 Total energy: -596.431962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586639 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.502 local terms energy: -162.916731 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.081 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -600.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153953 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.520 local terms energy: -166.372677 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -592.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578148 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.293 local terms energy: -163.150630 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -51.558 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -569.125742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353013 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.005 local terms energy: -147.779295 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -561.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.549763 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.004 local terms energy: -153.227306 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -546.476528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.476528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.741785 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.318 local terms energy: -146.694046 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -495.891947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.891947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.779355 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.916 local terms energy: -132.797614 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.417201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.676175 (E_RNA) where: Base-Base interactions energy: -377.848 where: short stacking energy: -139.325 Base-Backbone interact. energy: -1.441 local terms energy: -126.387131 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -487.610770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.533239 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -132.729 Base-Backbone interact. energy: -0.065 local terms energy: -128.745037 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 4.922 (S_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: -456.119654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.119654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.963518 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.092 local terms energy: -115.332344 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.949233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023629 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -170.090013 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.495930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075347 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.002 local terms energy: -171.378973 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.900 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -585.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709608 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.732 local terms energy: -165.057442 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.680 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -581.274896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029189 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.009 local terms energy: -155.770315 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.754 (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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -570.817350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100050 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.124 local terms energy: -153.247233 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -550.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089279 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.002 local terms energy: -133.796400 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -496.768597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.768597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.060705 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -138.358 Base-Backbone interact. energy: 0.716 local terms energy: -129.278167 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -499.072727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241096 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.615 local terms energy: -145.954285 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -492.475505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.475505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007506 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -131.037 Base-Backbone interact. energy: 1.719 local terms energy: -128.008320 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -38.029 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -461.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461933 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.114 local terms energy: -111.484344 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -596.412244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.412244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.925803 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.002 local terms energy: -172.181361 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -587.856256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038596 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -167.920 Base-Backbone interact. energy: 0.206 local terms energy: -149.678254 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -587.117285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572820 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.002 local terms energy: -160.110468 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -566.336994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361407 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.015 local terms energy: -153.405282 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -50.199 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -568.136905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389783 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.005 local terms energy: -158.086738 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.105 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -569.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674973 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.512864 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.195 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -508.076544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.535308 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.076 local terms energy: -139.938091 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 4.459 (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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -484.690044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.690044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.991487 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.231 local terms energy: -139.388689 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -38.778 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -495.858655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031043 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -142.465 Base-Backbone interact. energy: 0.754 local terms energy: -133.763523 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -36.858 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -470.092197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.680796 (E_RNA) where: Base-Base interactions energy: -349.745 where: short stacking energy: -134.700 Base-Backbone interact. energy: 1.148 local terms energy: -125.083557 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.195 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.012391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190892 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.866220 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -602.874791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159497 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.281 local terms energy: -167.625605 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -574.222621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628412 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.000 local terms energy: -147.396284 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -574.650870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770542 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.006 local terms energy: -153.600049 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -572.562912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101061 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.045 local terms energy: -147.353179 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.969679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363556 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.008 local terms energy: -157.993535 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -514.245355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.245355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268893 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.394 local terms energy: -136.516535 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -511.124798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.970984 (E_RNA) where: Base-Base interactions energy: -389.281 where: short stacking energy: -151.995 Base-Backbone interact. energy: 0.414 local terms energy: -123.103452 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -38.768 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -495.516199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.516199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.976787 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.449 local terms energy: -124.760339 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -479.221821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.221821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973333 (E_RNA) where: Base-Base interactions energy: -355.787 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.252 local terms energy: -124.933857 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -597.750509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879886 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.163 local terms energy: -167.946763 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -580.750043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891281 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -148.892110 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.459728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306245 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.122 local terms energy: -159.341074 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.560 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -564.891731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112800 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.023 local terms energy: -147.411410 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.355 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -568.034707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424785 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.041 local terms energy: -154.000972 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -51.329 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: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -575.192385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505536 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.897785 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -511.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253666 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -133.840 Base-Backbone interact. energy: 1.523 local terms energy: -139.518589 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -495.404124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.296988 (E_RNA) where: Base-Base interactions energy: -366.660 where: short stacking energy: -131.419 Base-Backbone interact. energy: 1.344 local terms energy: -133.327208 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -470.012278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.153007 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.483 local terms energy: -127.651059 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -36.007 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -471.154659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.179485 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.249 local terms energy: -110.414454 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -590.039691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283550 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.002 local terms energy: -160.478170 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -594.340590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397026 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.003 local terms energy: -165.621391 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -581.683511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999276 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.893224 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -575.391329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699538 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.175 local terms energy: -149.323694 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -555.390883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679630 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.294 local terms energy: -139.674985 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -50.279 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.265851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752645 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.598476 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -512.055707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.042378 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -142.449 Base-Backbone interact. energy: 1.513 local terms energy: -132.614019 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -500.240773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.383526 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -141.075 Base-Backbone interact. energy: 6.809 local terms energy: -120.666787 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -38.087 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -476.848501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.848501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.665229 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.083 local terms energy: -115.334580 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.738 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -458.480149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.480149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859978 (E_RNA) where: Base-Base interactions energy: -334.150 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.853 local terms energy: -127.856684 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -599.950990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055426 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -165.094154 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -592.159351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466509 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.280 local terms energy: -158.775204 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.251 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -579.135174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.135174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300292 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.002 local terms energy: -163.470657 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.716419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982885 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.122 local terms energy: -154.507072 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -574.407206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663551 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.003 local terms energy: -163.065734 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.981 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -558.839817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283126 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.021 local terms energy: -151.490531 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -523.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751171 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -146.743 Base-Backbone interact. energy: 1.089 local terms energy: -133.449925 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -39.264 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -504.840390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.840390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.980831 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.335 local terms energy: -136.107684 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.803 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -463.017118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.099127 (E_RNA) where: Base-Base interactions energy: -346.884 where: short stacking energy: -123.519 Base-Backbone interact. energy: 0.653 local terms energy: -120.126577 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -479.087620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.087620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.650715 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.022 local terms energy: -107.825298 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -594.295699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593673 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.575 local terms energy: -160.333898 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -597.606761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929347 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.175 local terms energy: -164.668291 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.597 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.436697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596056 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.361 local terms energy: -168.957960 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -575.591045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340413 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.004 local terms energy: -162.969009 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -581.668007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775045 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.010 local terms energy: -160.108763 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -556.617807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670207 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.038 local terms energy: -152.821114 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -504.849481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.849481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.113169 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -144.119 Base-Backbone interact. energy: 0.891 local terms energy: -125.418331 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -513.602973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865258 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -151.951 Base-Backbone interact. energy: 0.498 local terms energy: -132.158878 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -477.314018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.314018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041418 (E_RNA) where: Base-Base interactions energy: -367.796 where: short stacking energy: -134.681 Base-Backbone interact. energy: 2.099 local terms energy: -116.343757 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 4.727 (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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -471.159010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.159010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.672756 (E_RNA) where: Base-Base interactions energy: -348.915 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.099 local terms energy: -128.659427 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 6.514 (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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -598.477577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810724 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -171.293094 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.708630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.708630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523606 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.008 local terms energy: -166.104068 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -581.240771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590627 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.000 local terms energy: -166.786317 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.409839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.409839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347451 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.332 local terms energy: -154.854048 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -556.579724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855726 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.007 local terms energy: -146.778055 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -562.941859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200094 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.878 local terms energy: -149.367898 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -520.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.772304 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.355 local terms energy: -132.967562 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -497.323480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.323480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.492853 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -141.600 Base-Backbone interact. energy: 1.175 local terms energy: -127.329695 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -483.806119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.156041 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -131.296 Base-Backbone interact. energy: 1.913 local terms energy: -123.610997 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -461.366960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.366960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252024 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -124.791 Base-Backbone interact. energy: 0.473 local terms energy: -141.771143 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166551 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -166.911755 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.531099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.531099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570177 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.003 local terms energy: -156.284115 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.390 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -588.549166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302765 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -166.088128 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -579.301493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.482048 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -156.480874 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -566.256271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945769 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.166 local terms energy: -165.913245 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.689 (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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -565.397995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581012 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.399 local terms energy: -145.130454 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -51.127 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -508.746677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.394511 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -133.508 Base-Backbone interact. energy: 0.180 local terms energy: -134.166404 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 3.648 (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: 351 Temperature: 1.250000 Total energy: -505.345712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.345712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530879 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -132.948 Base-Backbone interact. energy: -1.630 local terms energy: -136.482351 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -494.259269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.471163 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.096 local terms energy: -123.442729 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -463.869382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598690 (E_RNA) where: Base-Base interactions energy: -345.980 where: short stacking energy: -124.140 Base-Backbone interact. energy: 0.014 local terms energy: -122.632043 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -594.843182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095712 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -166.534117 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.208339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691673 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.042 local terms energy: -161.674426 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -586.679744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801591 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.006 local terms energy: -152.231048 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -579.564979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249533 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.002 local terms energy: -148.979113 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.559 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -569.897106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254551 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.001 local terms energy: -155.708676 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -562.488807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001929 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.010 local terms energy: -160.056407 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.513 (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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -496.603012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.603012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.542640 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -130.888 Base-Backbone interact. energy: 2.221 local terms energy: -127.132156 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -488.274217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.274217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848298 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -134.070 Base-Backbone interact. energy: -0.000 local terms energy: -120.768031 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -467.049623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.049623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.280373 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.907 local terms energy: -116.745217 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -465.867102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.867102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.107277 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -125.107 Base-Backbone interact. energy: 2.935 local terms energy: -139.238352 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -597.787469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212193 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.216 local terms energy: -170.753834 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -592.496881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877385 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.160 local terms energy: -156.172136 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.315702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641077 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.003 local terms energy: -155.160148 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -581.835106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975031 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -166.467575 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -571.160515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560897 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -157.908 Base-Backbone interact. energy: 0.011 local terms energy: -161.680112 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.882 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: 353 Temperature: 1.150000 Total energy: -556.434055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.605447 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.289 local terms energy: -146.808293 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.096 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -512.234285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.234285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.528111 (E_RNA) where: Base-Base interactions energy: -375.020 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.375 local terms energy: -138.133371 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -466.147076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237793 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.055 local terms energy: -104.888799 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -481.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378235 (E_RNA) where: Base-Base interactions energy: -361.521 where: short stacking energy: -138.032 Base-Backbone interact. energy: 1.975 local terms energy: -123.620281 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -477.722219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859776 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -138.445 Base-Backbone interact. energy: 6.669 local terms energy: -116.920719 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -597.422011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903095 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -164.509047 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -584.685613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147772 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.018839 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.536 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -585.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779634 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.009 local terms energy: -159.018172 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -570.797788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319002 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.012 local terms energy: -164.085540 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -579.977821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297967 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.002 local terms energy: -164.458855 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -545.770332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139663 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.059 local terms energy: -140.922193 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -523.632266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.632266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509283 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.761 local terms energy: -138.380265 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -454.263527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.263527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.023779 (E_RNA) where: Base-Base interactions energy: -343.990 where: short stacking energy: -124.529 Base-Backbone interact. energy: 0.222 local terms energy: -115.255774 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -487.567978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.567978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.232179 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -136.775 Base-Backbone interact. energy: 0.640 local terms energy: -116.065708 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -36.942 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -463.073868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.073868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.257660 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -129.688 Base-Backbone interact. energy: 0.090 local terms energy: -104.099201 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744398 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.290 local terms energy: -155.895632 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.189 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -591.266538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787232 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.002 local terms energy: -153.989487 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.780 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -568.283885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688049 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.352 local terms energy: -145.634906 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.287 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -579.311386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109450 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.240 local terms energy: -153.753955 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.439 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -567.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893475 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.003 local terms energy: -150.429979 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -552.555573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093562 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.005 local terms energy: -142.860837 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -506.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.728057 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.337 local terms energy: -135.588899 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -503.339171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.339171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437721 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -131.834 Base-Backbone interact. energy: 0.291 local terms energy: -143.584772 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -454.578709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.578709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.976748 (E_RNA) where: Base-Base interactions energy: -334.328 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.799 local terms energy: -124.849465 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -457.942485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.942485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.283942 (E_RNA) where: Base-Base interactions energy: -342.334 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.038 local terms energy: -119.912225 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -596.720295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830638 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.000 local terms energy: -161.536533 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -589.663467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808309 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.002 local terms energy: -157.459521 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -575.629608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337653 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.957957 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -583.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753356 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.014 local terms energy: -155.541078 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -561.792291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413026 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.002 local terms energy: -138.493747 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -565.418154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684158 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.010 local terms energy: -149.628011 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -519.507143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060038 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -144.325 Base-Backbone interact. energy: -1.103 local terms energy: -136.380719 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -515.458566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.147767 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -141.422 Base-Backbone interact. energy: 1.077 local terms energy: -134.922624 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -40.101 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -474.005496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.005496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.613780 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -125.278 Base-Backbone interact. energy: 7.036 local terms energy: -132.504970 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -452.485845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.485845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113335 (E_RNA) where: Base-Base interactions energy: -345.822 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.760 local terms energy: -109.754217 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -599.977540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192405 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.156 local terms energy: -164.531381 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -52.575 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: 357 Temperature: 0.950000 Total energy: -585.297713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475776 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.003 local terms energy: -154.429386 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -580.374682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216158 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.278 local terms energy: -156.041624 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.113 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -571.667385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.165331 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.037 local terms energy: -152.067255 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -567.310808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009511 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.125 local terms energy: -152.500980 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.758 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -556.656875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409685 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.131 local terms energy: -141.219084 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -516.054198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.094031 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -143.544 Base-Backbone interact. energy: 2.585 local terms energy: -119.128084 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -485.451834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.451834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.362014 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -129.892 Base-Backbone interact. energy: 1.486 local terms energy: -124.314095 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -486.039610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.039610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619097 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -131.619 Base-Backbone interact. energy: 0.394 local terms energy: -132.371768 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -446.977693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.896479 (E_RNA) where: Base-Base interactions energy: -346.873 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.672 local terms energy: -105.351725 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 5.919 (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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -589.398656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739133 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -164.138 Base-Backbone interact. energy: 0.135 local terms energy: -153.738635 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -593.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782951 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.001 local terms energy: -172.543289 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -579.044288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347329 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.038 local terms energy: -163.023100 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.595 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -568.543657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156803 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.362 local terms energy: -151.352546 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -572.964852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074978 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.158 local terms energy: -154.030037 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -572.826918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.508429 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.331 local terms energy: -146.946571 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -493.135415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900172 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -139.667 Base-Backbone interact. energy: 0.777 local terms energy: -132.194541 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -499.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.555349 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -139.571 Base-Backbone interact. energy: 1.831 local terms energy: -135.583102 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.268 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -515.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.987682 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -139.524 Base-Backbone interact. energy: -1.860 local terms energy: -135.455417 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -465.481513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.481513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070493 (E_RNA) where: Base-Base interactions energy: -349.046 where: short stacking energy: -129.437 Base-Backbone interact. energy: 3.691 local terms energy: -129.715037 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -599.270701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756894 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.004 local terms energy: -166.304835 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -50.346 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -588.141317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587522 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.327033 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -581.985060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.637583 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.009 local terms energy: -161.903682 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.026 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -575.709314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861813 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.289 local terms energy: -155.069212 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -566.418314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241438 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.041 local terms energy: -149.255550 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -571.566873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947278 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.279 local terms energy: -152.900203 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -492.052653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.052653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596763 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -131.206 Base-Backbone interact. energy: 4.342 local terms energy: -129.127926 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -504.960700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487165 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -135.444 Base-Backbone interact. energy: -1.000 local terms energy: -125.760979 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -496.763700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.763700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325201 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -132.009 Base-Backbone interact. energy: 0.640 local terms energy: -132.012906 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -448.556897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.556897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.015656 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -118.441 Base-Backbone interact. energy: 0.164 local terms energy: -104.182565 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -587.872454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284297 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.004 local terms energy: -154.807348 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.556 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -591.563382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009685 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.001 local terms energy: -167.501069 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -584.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383439 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.011 local terms energy: -160.202876 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.311 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: 360 Temperature: 1.050000 Total energy: -576.603659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759271 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.004 local terms energy: -143.438176 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -573.996835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374461 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.017 local terms energy: -157.769355 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -551.218892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071356 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.002 local terms energy: -147.693936 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -505.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328877 (E_RNA) where: Base-Base interactions energy: -385.470 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.636 local terms energy: -121.682590 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -482.994735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.986398 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.083 local terms energy: -113.820128 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -490.717916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.782271 (E_RNA) where: Base-Base interactions energy: -374.991 where: short stacking energy: -133.903 Base-Backbone interact. energy: 5.214 local terms energy: -122.004867 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -447.046143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.046143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.556190 (E_RNA) where: Base-Base interactions energy: -331.239 where: short stacking energy: -109.940 Base-Backbone interact. energy: 0.871 local terms energy: -119.188333 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 2.510 (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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -595.166393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338417 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.413 local terms energy: -159.889499 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -580.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582547 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -149.734045 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -48.643 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -576.874079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346141 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.117 local terms energy: -158.521853 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -583.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383640 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.157 local terms energy: -162.247794 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -48.716 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -568.252379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631562 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -159.013 Base-Backbone interact. energy: 1.318 local terms energy: -152.780013 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.906 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: 361 Temperature: 1.150000 Total energy: -569.773524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022569 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -156.079 Base-Backbone interact. energy: 0.286 local terms energy: -159.465881 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -514.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.866916 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -142.043 Base-Backbone interact. energy: 2.863 local terms energy: -147.580553 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -516.148512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.148512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726394 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.573 local terms energy: -125.063985 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -464.422162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.422162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.663434 (E_RNA) where: Base-Base interactions energy: -354.412 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.367 local terms energy: -113.979937 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -440.720235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.280810 (E_RNA) where: Base-Base interactions energy: -331.199 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.390 local terms energy: -113.691906 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -595.380696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434746 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.004 local terms energy: -162.493078 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.702125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.702125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952467 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.927236 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -581.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391896 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.010 local terms energy: -153.584487 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -576.699045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454941 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.588 local terms energy: -158.096659 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.037 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.861430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046281 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.005 local terms energy: -157.047974 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -563.864470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435505 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.026 local terms energy: -156.729889 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.754 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -518.180784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.180784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494732 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.396 local terms energy: -128.699593 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -496.843890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.843890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441598 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -141.478 Base-Backbone interact. energy: 1.827 local terms energy: -123.591272 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 4.598 (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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -422.482730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.482730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284927 (E_RNA) where: Base-Base interactions energy: -327.384 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.176 local terms energy: -102.724611 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -462.898207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.898207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.825712 (E_RNA) where: Base-Base interactions energy: -342.375 where: short stacking energy: -118.735 Base-Backbone interact. energy: 2.561 local terms energy: -126.011767 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -591.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081638 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.859295 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -586.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034098 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.003 local terms energy: -149.456940 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -589.561988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462284 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -160.047 Base-Backbone interact. energy: 2.027 local terms energy: -160.506600 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.511 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -580.226303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689856 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.082 local terms energy: -161.756190 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.235181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.235181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582337 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.006 local terms energy: -154.430075 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.189 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -531.705597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.705597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751803 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.182 local terms energy: -137.442529 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -556.016091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386609 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.161 local terms energy: -137.003002 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -471.563714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.563714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691789 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -120.275 Base-Backbone interact. energy: 2.656 local terms energy: -125.926888 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.805 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -485.778751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555770 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.947 local terms energy: -117.812088 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -472.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985596 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.033 local terms energy: -132.611697 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -596.991943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237211 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.157 local terms energy: -169.393163 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -586.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841209 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.000 local terms energy: -157.013658 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -576.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358839 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.039 local terms energy: -151.279084 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -566.279337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038152 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.010 local terms energy: -143.889660 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.304 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -531.736973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.051918 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -142.250 Base-Backbone interact. energy: 2.069 local terms energy: -139.918102 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -565.801877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367435 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.000 local terms energy: -148.150626 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -562.377532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926096 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.001 local terms energy: -143.735426 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -480.219446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.693296 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -126.636 Base-Backbone interact. energy: 1.336 local terms energy: -124.550570 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -486.360643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.360643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.781156 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.410 local terms energy: -136.184239 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -461.096939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.096939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.411279 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.107 local terms energy: -120.619797 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -596.909359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180341 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.000 local terms energy: -161.664848 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -593.151600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525617 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.016 local terms energy: -165.097995 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.790 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -588.692001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293417 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.001 local terms energy: -169.499997 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.093 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -537.887396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168362 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.180 local terms energy: -137.381139 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -39.843 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -553.819623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376164 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.015 local terms energy: -143.519457 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -49.584 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -568.271768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921091 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.001 local terms energy: -150.643723 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.917 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -553.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003304 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.002 local terms energy: -139.556528 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.047 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -480.622613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.622613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964432 (E_RNA) where: Base-Base interactions energy: -362.113 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.344 local terms energy: -119.506898 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -475.013484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.256948 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -131.920 Base-Backbone interact. energy: 0.539 local terms energy: -125.701661 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -450.123470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.797237 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -124.783 Base-Backbone interact. energy: 4.902 local terms energy: -107.069144 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -38.867 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -586.379515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734857 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -163.770 Base-Backbone interact. energy: 0.342 local terms energy: -159.642241 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.416 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -591.093581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222596 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.003 local terms energy: -161.447064 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -541.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707327 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -152.135 Base-Backbone interact. energy: -1.105 local terms energy: -145.414464 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -40.905 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -578.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035550 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.240 local terms energy: -153.074568 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -584.417950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917676 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.002 local terms energy: -165.982857 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -542.350882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194823 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.036 local terms energy: -144.177504 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.296 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -567.063141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404979 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.001 local terms energy: -150.011730 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -482.580785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.580785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.793644 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.077 local terms energy: -130.384210 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -486.793898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.793898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610526 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -127.530 Base-Backbone interact. energy: 1.690 local terms energy: -122.451027 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -465.148089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.437802 (E_RNA) where: Base-Base interactions energy: -345.965 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.428 local terms energy: -123.044254 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -594.807927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054646 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.212 local terms energy: -160.935192 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740557 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.030763 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -559.941226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.941226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073257 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.840 local terms energy: -150.943815 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -571.227961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670365 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.240 local terms energy: -154.298718 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -47.408 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -576.229209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830477 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.157 local terms energy: -147.453819 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.633387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741570 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -159.179 Base-Backbone interact. energy: 0.657 local terms energy: -163.348263 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.472 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: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -553.035413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555264 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.133 local terms energy: -143.152687 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.703 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -499.123124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467502 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -132.608 Base-Backbone interact. energy: 1.962 local terms energy: -135.754381 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -477.290887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.290887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495151 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -135.334 Base-Backbone interact. energy: 3.085 local terms energy: -118.290444 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -468.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.629336 (E_RNA) where: Base-Base interactions energy: -352.686 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.398 local terms energy: -122.545213 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -592.356644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830127 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -158.917019 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.337 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: 368 Temperature: 0.950000 Total energy: -596.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050476 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.175 local terms energy: -169.057983 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -583.677444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018100 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.171 local terms energy: -158.422717 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.409 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -550.588116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.588116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779623 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.405 local terms energy: -147.175046 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.334309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535543 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.123 local terms energy: -161.448898 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.889 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -569.706629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998863 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.001 local terms energy: -152.047900 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -505.730404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616421 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -139.214 Base-Backbone interact. energy: 0.463 local terms energy: -133.798149 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -534.297115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.040647 (E_RNA) where: Base-Base interactions energy: -398.664 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.271 local terms energy: -136.106192 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -499.472367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337246 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -147.810 Base-Backbone interact. energy: -1.221 local terms energy: -116.782484 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -483.417184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.671357 (E_RNA) where: Base-Base interactions energy: -371.392 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.403 local terms energy: -113.876522 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -598.222325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508769 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.004 local terms energy: -160.784418 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.886805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206950 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -159.340847 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -585.491627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088457 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.001 local terms energy: -153.583612 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.091 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -583.497491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493091 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.004 local terms energy: -155.966590 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.837 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -535.149168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798652 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.499 local terms energy: -144.597521 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -41.303 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -570.350558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604677 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.002 local terms energy: -157.144054 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -517.874398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.874398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141786 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -133.933 Base-Backbone interact. energy: 2.086 local terms energy: -140.091732 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -496.171981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.733646 (E_RNA) where: Base-Base interactions energy: -373.983 where: short stacking energy: -138.638 Base-Backbone interact. energy: -1.187 local terms energy: -128.563691 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 7.562 (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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -538.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347227 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.395 local terms energy: -132.871970 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -45.944 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -467.582209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.582209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.995481 (E_RNA) where: Base-Base interactions energy: -357.325 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.681 local terms energy: -113.990338 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 4.413 (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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -597.759292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128876 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.042 local terms energy: -159.838399 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -593.388658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854945 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.004 local terms energy: -162.127226 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.538 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -575.878749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362798 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.123 local terms energy: -153.574161 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -583.356453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074695 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.003 local terms energy: -165.432938 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.063725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201814 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.161 local terms energy: -158.057770 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.953 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -535.724564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.724564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956545 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -146.796 Base-Backbone interact. energy: 2.228 local terms energy: -140.697398 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -508.939674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.473495 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -138.289 Base-Backbone interact. energy: 3.315 local terms energy: -129.732942 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 3.534 (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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -488.799970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.799970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.067856 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -124.416 Base-Backbone interact. energy: -1.443 local terms energy: -130.110809 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -525.577492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.655507 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.183 local terms energy: -148.141258 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -486.613471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.978290 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -132.502 Base-Backbone interact. energy: 0.175 local terms energy: -123.147984 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -599.383253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852987 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.014 local terms energy: -164.991929 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -593.220466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516141 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -158.892450 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.643816 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -156.032139 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.424009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690954 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.005 local terms energy: -161.953076 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 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: -578.572503 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.215093 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -521.626291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.626291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.367814 (E_RNA) where: Base-Base interactions energy: -387.074 where: short stacking energy: -140.967 Base-Backbone interact. energy: 0.315 local terms energy: -137.608690 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -511.154992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.540342 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.437 local terms energy: -132.307411 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -532.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415162 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.306 local terms energy: -139.895172 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -500.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224036 (E_RNA) where: Base-Base interactions energy: -367.287 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.498 local terms energy: -135.439399 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -478.912652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.912652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.035675 (E_RNA) where: Base-Base interactions energy: -367.369 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.548 local terms energy: -115.118573 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 4.123 (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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412711 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.005 local terms energy: -162.070435 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -589.947992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340538 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.240050 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -589.594390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896468 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.270 local terms energy: -158.368001 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -576.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806491 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.008 local terms energy: -143.668830 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -571.746829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.824960 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.124 local terms energy: -154.596389 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -48.838 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: 372 Temperature: 1.150000 Total energy: -528.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105122 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -144.337 Base-Backbone interact. energy: 1.755 local terms energy: -141.859278 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -549.525524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785960 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.001 local terms energy: -134.854066 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -521.683405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899212 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -142.893 Base-Backbone interact. energy: 9.724 local terms energy: -137.906780 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.541 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -504.398676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.398676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915550 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -137.331 Base-Backbone interact. energy: -1.072 local terms energy: -127.435176 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -441.621486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.621486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.939784 (E_RNA) where: Base-Base interactions energy: -319.271 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.550 local terms energy: -129.119216 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -596.438837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743888 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.006 local terms energy: -166.179613 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -588.970711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119385 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.445 local terms energy: -161.985374 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.259792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659418 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.009 local terms energy: -165.932897 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.386009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797520 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.458 local terms energy: -158.858913 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.412 (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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.667081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814945 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.292 local terms energy: -155.388644 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -566.311514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613901 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.005 local terms energy: -154.015283 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -529.679519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.938492 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -133.104 Base-Backbone interact. energy: 1.156 local terms energy: -149.399698 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -506.100458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.100458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.758046 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.642 local terms energy: -133.735853 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -497.010747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.010747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716665 (E_RNA) where: Base-Base interactions energy: -379.143 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.194 local terms energy: -121.380126 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -463.664769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.664769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.902839 (E_RNA) where: Base-Base interactions energy: -335.313 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.480 local terms energy: -133.109122 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -604.969031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064702 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -162.469072 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -591.775563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.775563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069298 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.001 local terms energy: -163.412220 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.359 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -575.894722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217334 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.006 local terms energy: -159.055648 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.275731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771224 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.045 local terms energy: -158.632240 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -566.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123848 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.000 local terms energy: -151.906447 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -576.899876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436101 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.241 local terms energy: -161.890758 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.047 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -528.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418266 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -139.466 Base-Backbone interact. energy: -1.300 local terms energy: -146.633122 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -520.317412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.317412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899240 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.096 local terms energy: -134.185818 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -493.860867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.860867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599441 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.396 local terms energy: -128.712931 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.964 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -465.520376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.520376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545775 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.397 local terms energy: -113.881907 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -594.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959422 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.005 local terms energy: -162.860712 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.938848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023737 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.004 local terms energy: -165.720554 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -586.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098311 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -167.918914 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -51.562 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.134083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549888 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.000 local terms energy: -168.293249 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -576.405854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.405854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787110 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.157 local terms energy: -149.840221 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -49.771 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -513.666089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727623 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.799 local terms energy: -133.034245 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -564.857516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508852 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -154.918 Base-Backbone interact. energy: 0.528 local terms energy: -149.892920 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -498.640501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.383586 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -140.501 Base-Backbone interact. energy: 1.900 local terms energy: -120.055714 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -492.843686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947836 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.138 local terms energy: -124.581604 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 3.104 (S_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: 375 Temperature: 1.350000 Total energy: -496.465322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.465322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.499822 (E_RNA) where: Base-Base interactions energy: -369.522 where: short stacking energy: -131.385 Base-Backbone interact. energy: -1.022 local terms energy: -126.956106 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -36.076 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -596.444099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619477 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.003 local terms energy: -163.784709 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -595.992135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472458 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.001 local terms energy: -167.029132 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -588.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335305 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.066790 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.219324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.219324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754269 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.042 local terms energy: -147.352838 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -522.810844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.810844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.816853 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -143.505 Base-Backbone interact. energy: 0.570 local terms energy: -136.444337 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -559.987562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153032 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.580 local terms energy: -150.734468 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.903 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -541.219700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.219700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707473 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.013 local terms energy: -148.813243 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -516.376381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.376381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641826 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -147.468 Base-Backbone interact. energy: 0.142 local terms energy: -117.480669 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -481.187813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.187813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.174454 (E_RNA) where: Base-Base interactions energy: -360.872 where: short stacking energy: -133.136 Base-Backbone interact. energy: 1.711 local terms energy: -124.545970 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -484.164569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727015 (E_RNA) where: Base-Base interactions energy: -368.616 where: short stacking energy: -135.349 Base-Backbone interact. energy: 1.213 local terms energy: -119.323818 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -39.358 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -594.005339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.326451 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.001 local terms energy: -164.109972 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -596.929817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864032 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.075 local terms energy: -167.999551 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -579.285501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110592 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.687 local terms energy: -162.334214 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.575 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.411573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141878 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.158 local terms energy: -159.079574 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.593 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -530.690659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.327029 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.180 local terms energy: -138.199487 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -564.132998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738914 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.013 local terms energy: -148.153672 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.312 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -557.579469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998526 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.001 local terms energy: -149.747171 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.610 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -479.615493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.615493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053820 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.441 local terms energy: -127.921466 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -495.326312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265964 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.222 local terms energy: -122.601975 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -457.375409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.375409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.440342 (E_RNA) where: Base-Base interactions energy: -344.117 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.363 local terms energy: -114.959617 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -596.835312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962754 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.017 local terms energy: -167.228433 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.109 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: 378 Temperature: 0.950000 Total energy: -590.781332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749935 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.001 local terms energy: -163.298083 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -589.764100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010254 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.000 local terms energy: -168.431051 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -49.343 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -576.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011194 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.006 local terms energy: -151.971656 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.797071 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.003 local terms energy: -156.216136 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.143 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -527.746355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440491 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -141.209 Base-Backbone interact. energy: 1.290 local terms energy: -148.715885 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -552.555791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371544 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.013066 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.223 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: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -515.851990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541615 (E_RNA) where: Base-Base interactions energy: -388.010 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.754 local terms energy: -127.777429 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -488.065804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.065804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142097 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -138.028 Base-Backbone interact. energy: 1.314 local terms energy: -111.677207 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -41.362 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -487.765501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.765501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.241810 (E_RNA) where: Base-Base interactions energy: -365.769 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.935 local terms energy: -124.537998 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.588675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159750 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.158 local terms energy: -167.232879 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -591.979833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558455 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.042 local terms energy: -167.567088 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.064 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.451977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889763 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.002 local terms energy: -158.873991 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -574.885586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209925 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.062667 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.139734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508299 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.001 local terms energy: -159.827855 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -560.754422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.754422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.932913 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -159.488 Base-Backbone interact. energy: 0.232 local terms energy: -145.537431 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -495.397764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.978400 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.461 local terms energy: -128.310643 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -493.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557831 (E_RNA) where: Base-Base interactions energy: -370.434 where: short stacking energy: -138.975 Base-Backbone interact. energy: 1.573 local terms energy: -127.502962 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -503.009744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.009744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717804 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.872 local terms energy: -147.844847 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -482.858673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.858673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203745 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -132.576 Base-Backbone interact. energy: -1.103 local terms energy: -124.990281 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -599.578734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821284 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.422 local terms energy: -164.904609 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -594.543684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949480 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -158.111037 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -579.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576267 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.591 local terms energy: -153.203609 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -46.088 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -589.114627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378040 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.013 local terms energy: -157.930104 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -568.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420407 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -148.690922 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.307697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752956 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.005 local terms energy: -148.715005 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -47.812 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -516.543278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.543278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.409281 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.083 local terms energy: -153.689154 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -502.974614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.561277 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.715 local terms energy: -139.269664 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -507.981581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.981581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103674 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.492 local terms energy: -136.389918 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -498.951859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.951859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749354 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -134.444 Base-Backbone interact. energy: 0.693 local terms energy: -136.904115 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -598.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475857 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.280 local terms energy: -165.054868 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -590.196836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323958 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.575 local terms energy: -161.727503 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.935 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -579.071895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411897 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.003 local terms energy: -158.111313 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.770 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -581.134541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311391 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.003 local terms energy: -159.012266 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -571.180779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723101 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.001 local terms energy: -161.015730 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.373 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -553.211597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.211597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784676 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.018 local terms energy: -140.099419 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -496.006918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.006918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.629626 (E_RNA) where: Base-Base interactions energy: -361.707 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.658 local terms energy: -137.263857 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -33.118 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -516.482073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595213 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.543 local terms energy: -131.518705 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 4.113 (S_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: 381 Temperature: 1.300000 Total energy: -498.113174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.113174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241380 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.843 local terms energy: -133.927027 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -489.578635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.578635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.488583 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.634 local terms energy: -127.411794 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.050468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176130 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -171.287207 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -591.977841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688020 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.000 local terms energy: -163.445505 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.286 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -585.348341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571259 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.002 local terms energy: -159.963828 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.942 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: 382 Temperature: 1.050000 Total energy: -580.065464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468228 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -163.970 Base-Backbone interact. energy: 0.163 local terms energy: -160.731988 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.150417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473260 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -160.128 Base-Backbone interact. energy: 0.174 local terms energy: -152.415370 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -569.251292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799147 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.000 local terms energy: -157.418103 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.560 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -500.683731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.683731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619232 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.063 local terms energy: -127.457527 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -510.385679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.654581 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -144.040 Base-Backbone interact. energy: 2.430 local terms energy: -129.019484 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -489.724598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.338122 (E_RNA) where: Base-Base interactions energy: -363.265 where: short stacking energy: -132.964 Base-Backbone interact. energy: -1.214 local terms energy: -127.859331 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -496.522538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.522538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.620211 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -124.786 Base-Backbone interact. energy: 2.492 local terms energy: -137.351894 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.508 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -596.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343825 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.000 local terms energy: -161.861164 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.613 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -586.000378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102259 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.014 local terms energy: -159.513362 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.240 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -579.042271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.579556 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.007 local terms energy: -150.978442 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -576.918564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221179 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.002 local terms energy: -141.538111 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.848 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -563.474180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101140 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.027 local terms energy: -145.470256 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -562.231402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.231402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676946 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.030 local terms energy: -150.787767 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -44.695 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -509.249822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.216979 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.785 local terms energy: -130.622874 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -502.052708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963834 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -138.976 Base-Backbone interact. energy: -1.401 local terms energy: -128.041943 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -482.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671326 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -123.520 Base-Backbone interact. energy: 0.169 local terms energy: -133.976335 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -501.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.653186 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -132.027 Base-Backbone interact. energy: 2.492 local terms energy: -135.829592 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -596.786829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029145 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -168.597781 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.037863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.037863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183312 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.580 local terms energy: -161.846485 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -583.029670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622678 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.239 local terms energy: -159.773307 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.121 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -572.271657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443033 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.006 local terms energy: -157.964682 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.969722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404082 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.002 local terms energy: -151.195614 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -568.250132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691282 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.001 local terms energy: -149.654500 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -516.467342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.467342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423633 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -144.857 Base-Backbone interact. energy: -1.092 local terms energy: -134.426082 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.476 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -495.768785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535749 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -143.185 Base-Backbone interact. energy: 1.562 local terms energy: -124.423942 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -490.488509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.074084 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -124.247 Base-Backbone interact. energy: 1.732 local terms energy: -137.352156 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -484.884346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.623624 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.450 local terms energy: -118.512234 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.237 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -606.137846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.137846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334019 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.279 local terms energy: -170.069351 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.639 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: 385 Temperature: 0.950000 Total energy: -592.972148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248094 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.003 local terms energy: -160.535903 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.071 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.410508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082797 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.011 local terms energy: -164.525363 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.323 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -574.515266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050351 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.333 local terms energy: -148.219948 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -575.622135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684076 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -165.950 Base-Backbone interact. energy: 0.155 local terms energy: -146.452906 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -520.566283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762471 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.357 local terms energy: -136.848541 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -562.850859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.087757 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.001 local terms energy: -136.769114 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.801 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -506.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.632440 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -141.962 Base-Backbone interact. energy: 0.234 local terms energy: -139.996386 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -486.258694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.258694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.802744 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -121.392 Base-Backbone interact. energy: 0.086 local terms energy: -129.876093 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 3.544 (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: 385 Temperature: 1.350000 Total energy: -482.119889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.353031 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.048 local terms energy: -120.741844 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 6.233 (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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -595.089877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277849 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.001 local terms energy: -160.624476 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -594.037829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295136 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.002 local terms energy: -156.473840 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -575.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176463 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.228 local terms energy: -154.475153 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -574.562702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891497 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.769660 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.894 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -564.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.510323 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.044 local terms energy: -155.176121 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -524.970033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.970033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578731 (E_RNA) where: Base-Base interactions energy: -388.998 where: short stacking energy: -137.286 Base-Backbone interact. energy: 0.158 local terms energy: -136.738728 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -39.559 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -559.490074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807826 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.245 local terms energy: -154.625121 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -502.569600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.935316 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -146.361 Base-Backbone interact. energy: 0.295 local terms energy: -118.114055 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -468.546771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.546771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.208918 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.461 local terms energy: -118.083275 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 2.662 (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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -473.986148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.986148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.071966 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.271 local terms energy: -126.012667 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -602.840025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267024 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.002 local terms energy: -166.094359 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.882 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -584.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988086 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.247 local terms energy: -159.511711 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.348 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -578.909670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340573 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -148.515673 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -576.835953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385801 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.002 local terms energy: -150.799353 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -559.513406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062854 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.001 local terms energy: -161.395106 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.472480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624803 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.706401 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.962764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.320925 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -137.493 Base-Backbone interact. energy: 0.428 local terms energy: -142.505660 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -520.085794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641319 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -144.146 Base-Backbone interact. energy: 1.339 local terms energy: -137.140798 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -470.177062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.177062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.148568 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.656 local terms energy: -117.670754 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 6.972 (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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -474.057389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577026 (E_RNA) where: Base-Base interactions energy: -338.485 where: short stacking energy: -123.329 Base-Backbone interact. energy: 0.966 local terms energy: -143.737502 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.950313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040486 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.283485 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -577.934100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.934100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302287 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.219 local terms energy: -154.363729 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -581.657660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939871 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.001 local terms energy: -158.073108 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.444 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -577.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018588 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -163.116 Base-Backbone interact. energy: 0.271 local terms energy: -159.159778 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.328 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.369114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992116 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.158 local terms energy: -157.627236 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.492 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.713778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010800 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.015 local terms energy: -150.397120 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -519.768245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.768245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218642 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -139.826 Base-Backbone interact. energy: 1.189 local terms energy: -144.716374 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.996 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -501.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.505576 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -141.991 Base-Backbone interact. energy: -1.289 local terms energy: -133.379919 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -479.261021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147462 (E_RNA) where: Base-Base interactions energy: -354.224 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.425 local terms energy: -126.899183 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -469.880682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.880682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.092123 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -136.410 Base-Backbone interact. energy: -1.784 local terms energy: -121.522603 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -595.253494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673332 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.002 local terms energy: -160.355091 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -588.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905430 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.012 local terms energy: -154.886610 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -568.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420751 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.006 local terms energy: -149.798038 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -575.434015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133124 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -162.563 Base-Backbone interact. energy: 0.426 local terms energy: -155.675658 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.597 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -568.726197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424400 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.008 local terms energy: -148.773288 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -524.696690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.112261 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -144.155 Base-Backbone interact. energy: 0.672 local terms energy: -138.921190 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -560.099080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094724 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.170 local terms energy: -151.743277 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.132 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -506.863192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.863192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878983 (E_RNA) where: Base-Base interactions energy: -384.416 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.563 local terms energy: -126.219469 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -504.778830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193865 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.421 local terms energy: -132.854607 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.415 (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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -453.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778822 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -133.213 Base-Backbone interact. energy: 0.039 local terms energy: -104.671629 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.343 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.739761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388172 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.239 local terms energy: -165.872502 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.899 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -588.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789150 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.112 local terms energy: -165.420980 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.650466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738789 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.026 local terms energy: -161.556456 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -561.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116672 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.020 local terms energy: -151.383921 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -526.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.536783 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -141.940 Base-Backbone interact. energy: 0.006 local terms energy: -133.280358 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -573.763859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215707 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.422 local terms energy: -145.579308 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.181 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -500.819219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173702 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -132.233 Base-Backbone interact. energy: 0.190 local terms energy: -136.642412 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 5.354 (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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -541.623108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222968 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.817 local terms energy: -142.298294 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.852 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -494.421220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.421220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.454497 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -136.409 Base-Backbone interact. energy: 1.454 local terms energy: -123.662563 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -463.441943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.441943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.420510 (E_RNA) where: Base-Base interactions energy: -340.974 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.276 local terms energy: -128.170383 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.309232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.309232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042323 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.301835 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.100 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -597.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092368 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.006 local terms energy: -165.277910 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -580.358964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693079 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.012 local terms energy: -154.680845 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -51.981 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -567.161420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604320 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -143.361088 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -540.076076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.076076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755086 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.854 local terms energy: -138.957230 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.801 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -564.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998540 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.089 local terms energy: -151.535269 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -493.925164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.925164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.659217 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -144.276 Base-Backbone interact. energy: 2.329 local terms energy: -127.547128 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -495.303288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.303288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599654 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -136.025 Base-Backbone interact. energy: 0.822 local terms energy: -114.438740 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -539.501846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.501846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022382 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -147.771 Base-Backbone interact. energy: 0.156 local terms energy: -142.665874 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -43.814 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -484.385298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916166 (E_RNA) where: Base-Base interactions energy: -356.828 where: short stacking energy: -137.547 Base-Backbone interact. energy: 0.654 local terms energy: -134.741606 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -605.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862167 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.016 local terms energy: -169.384471 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.912 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: 392 Temperature: 0.950000 Total energy: -594.895534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457315 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.000 local terms energy: -157.229858 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -587.349788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785071 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.293 local terms energy: -159.359383 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -579.968448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584597 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.017 local terms energy: -155.277812 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.925 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: 392 Temperature: 1.100000 Total energy: -566.984817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533899 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.010 local terms energy: -146.387478 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -49.515 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -520.915697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.537584 (E_RNA) where: Base-Base interactions energy: -385.383 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.034 local terms energy: -136.120889 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -513.318759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.103793 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -143.817 Base-Backbone interact. energy: 2.122 local terms energy: -129.794588 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -508.511580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.003194 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -144.313 Base-Backbone interact. energy: -1.201 local terms energy: -134.156492 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -535.058488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.058488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253768 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.008 local terms energy: -132.490807 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -466.618247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925188 (E_RNA) where: Base-Base interactions energy: -347.807 where: short stacking energy: -132.518 Base-Backbone interact. energy: -1.462 local terms energy: -121.656055 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -41.365 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -599.819285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390135 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.001 local terms energy: -165.262493 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -590.105936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296095 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.042 local terms energy: -161.289643 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.802 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -592.572641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241958 (E_RNA) where: Base-Base interactions energy: -441.736 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.031 local terms energy: -151.621662 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.003994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253730 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.941510 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.796313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379249 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.005 local terms energy: -154.920427 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -520.212971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720060 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -145.469 Base-Backbone interact. energy: 1.809 local terms energy: -140.300634 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -39.073 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -517.327498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.327498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.614031 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -145.503 Base-Backbone interact. energy: 0.398 local terms energy: -128.283149 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -526.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288133 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.009 local terms energy: -138.498142 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -488.286794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.094455 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -135.284 Base-Backbone interact. energy: -1.525 local terms energy: -130.507481 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 4.808 (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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -453.205689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.205689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834133 (E_RNA) where: Base-Base interactions energy: -337.366 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.957 local terms energy: -122.510962 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.662542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150236 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.123 local terms energy: -167.119783 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.584 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -592.025484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165480 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.000 local terms energy: -170.615777 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -50.787 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -582.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900930 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.018 local terms energy: -150.615218 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -579.280951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740666 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.075 local terms energy: -164.169724 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.527 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.315464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728674 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -156.028379 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -516.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373433 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -141.306 Base-Backbone interact. energy: 0.224 local terms energy: -142.179735 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -544.121310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559507 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.002 local terms energy: -140.785628 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -518.329635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.329635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.235035 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.303 local terms energy: -141.755283 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -493.591728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.591728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954684 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -132.937 Base-Backbone interact. energy: -2.192 local terms energy: -132.080751 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -469.547543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.547543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628413 (E_RNA) where: Base-Base interactions energy: -347.963 where: short stacking energy: -121.721 Base-Backbone interact. energy: 0.296 local terms energy: -123.961412 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.304431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.304431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500405 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -178.564 Base-Backbone interact. energy: -0.290 local terms energy: -159.294343 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -51.798 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -592.704437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018259 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.000 local terms energy: -166.502498 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -49.309 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -587.738963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.864237 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -162.419207 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -580.344847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679011 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.122 local terms energy: -160.337010 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.536 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -566.135415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788052 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.212 local terms energy: -143.942329 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -548.818751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479350 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.004 local terms energy: -137.728160 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -491.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.770724 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.614 local terms energy: -122.405656 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 3.080 (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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -519.811381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.600133 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -147.358 Base-Backbone interact. energy: 4.643 local terms energy: -137.175262 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.713 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -504.182927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.182927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.846718 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.829 local terms energy: -133.326655 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -40.660 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: 395 Temperature: 1.350000 Total energy: -490.490252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251122 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.631 local terms energy: -116.561667 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.113903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.219151 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.000 local terms energy: -175.573878 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -592.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387952 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.000 local terms energy: -163.434776 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.417 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -580.900186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655877 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -161.243 Base-Backbone interact. energy: 1.171 local terms energy: -156.886500 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -579.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404431 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.001 local terms energy: -152.576865 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.657816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610228 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.152 local terms energy: -159.452713 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -566.535681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840787 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.002 local terms energy: -148.524208 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.580 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -521.370659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801889 (E_RNA) where: Base-Base interactions energy: -385.331 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.271 local terms energy: -137.381079 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -516.475048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.475048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203261 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -140.654 Base-Backbone interact. energy: -1.579 local terms energy: -136.081402 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -495.215392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.215392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650599 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -140.292 Base-Backbone interact. energy: -1.005 local terms energy: -127.868683 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -485.129511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.165737 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -136.492 Base-Backbone interact. energy: 0.453 local terms energy: -121.180890 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.510206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031301 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -164.475606 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.054743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434004 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.615 local terms energy: -166.236755 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.922672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031875 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.043 local terms energy: -148.373832 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.572872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309968 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.003 local terms energy: -155.081707 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.888191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.888191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650739 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.001 local terms energy: -139.204684 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -565.515678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833329 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.003 local terms energy: -155.775538 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -514.363537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809392 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -138.973 Base-Backbone interact. energy: 1.735 local terms energy: -136.542385 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -510.160780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.160780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.308587 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -130.584 Base-Backbone interact. energy: -1.105 local terms energy: -130.634923 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -480.591955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.591955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.765102 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.233 local terms energy: -114.509101 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -40.555 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -487.621699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.621699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.675565 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -138.272 Base-Backbone interact. energy: -1.783 local terms energy: -120.894139 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -595.451155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937477 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.003 local terms energy: -160.999677 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.033 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -595.940462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055588 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.241 local terms energy: -163.853570 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.864 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -580.268628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465225 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -168.023 Base-Backbone interact. energy: 0.309 local terms energy: -153.614069 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.565247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553534 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.183453 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.396 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -568.960125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704846 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.083 local terms energy: -148.157491 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -560.567288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070453 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.002 local terms energy: -144.605376 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.190 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -506.097018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.755732 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -142.814 Base-Backbone interact. energy: 3.189 local terms energy: -138.074753 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -509.138711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.138711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.163403 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.112 local terms energy: -132.524456 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -489.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.062588 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -131.175 Base-Backbone interact. energy: -1.368 local terms energy: -133.264546 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -483.272144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216932 (E_RNA) where: Base-Base interactions energy: -360.431 where: short stacking energy: -128.750 Base-Backbone interact. energy: -1.141 local terms energy: -130.644805 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 8.945 (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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -595.755838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015991 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.001 local terms energy: -160.929110 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -580.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888179 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.024 local terms energy: -147.372100 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.850 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -594.384091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731821 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.000 local terms energy: -168.669124 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.993 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: 399 Temperature: 1.050000 Total energy: -589.419865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687057 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.003 local terms energy: -161.778110 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -559.373856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640127 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.006 local terms energy: -148.120239 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.990 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -558.922072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009139 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.002 local terms energy: -143.398860 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.140 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -510.099968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.099968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.004091 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -130.871 Base-Backbone interact. energy: -1.719 local terms energy: -142.571705 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -39.295 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -521.129567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.838731 (E_RNA) where: Base-Base interactions energy: -381.920 where: short stacking energy: -138.337 Base-Backbone interact. energy: 4.379 local terms energy: -144.519441 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -494.389593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.315612 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -138.964 Base-Backbone interact. energy: -0.096 local terms energy: -129.714038 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -489.156565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.156565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.293672 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.444 local terms energy: -119.129573 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -601.538694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813775 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.001 local terms energy: -166.377767 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -49.002 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: 400 Temperature: 0.950000 Total energy: -579.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055497 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.043 local terms energy: -145.859432 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -589.184306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.642265 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -164.356028 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.709 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -574.499283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686127 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.000 local terms energy: -151.455467 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.559 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.838211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964473 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.002 local terms energy: -158.586441 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -565.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480130 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.002 local terms energy: -149.232949 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -506.063644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772382 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -134.418 Base-Backbone interact. energy: -1.097 local terms energy: -129.010558 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -38.341 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -491.253653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.896908 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.165 local terms energy: -127.498146 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -38.308 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -499.758510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.758510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.996692 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.283 local terms energy: -122.557475 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -482.092623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886089 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.372 local terms energy: -117.331228 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.307878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.307878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333641 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.003 local terms energy: -169.948147 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -597.287422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450240 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.001 local terms energy: -165.380459 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804519 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.241 local terms energy: -160.309989 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.883 (S_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: 401 Temperature: 1.050000 Total energy: -588.110588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718824 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.010 local terms energy: -160.564105 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.158 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -579.143303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573777 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -154.726632 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -565.976866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236708 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.001 local terms energy: -147.144980 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.009 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -523.115431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.359009 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -147.080 Base-Backbone interact. energy: -1.094 local terms energy: -124.563397 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -503.077282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.077282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573156 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.008 local terms energy: -139.091411 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -489.767512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765098 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.340 local terms energy: -119.612776 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -482.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.701529 (E_RNA) where: Base-Base interactions energy: -360.535 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.991 local terms energy: -126.175852 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -598.692893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189067 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -160.266462 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.186 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -591.170602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416855 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.001 local terms energy: -163.891488 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -579.509408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870386 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.005 local terms energy: -150.423750 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.660 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.181657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752876 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.003 local terms energy: -160.826878 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.340 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -567.329284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123753 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.252297 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -49.606 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -562.010106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850390 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.001 local terms energy: -149.408918 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -520.381274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.958909 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -141.496 Base-Backbone interact. energy: -1.210 local terms energy: -141.549903 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.935 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -509.429424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.833478 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -141.244 Base-Backbone interact. energy: 3.266 local terms energy: -143.628810 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.074 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -491.850666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.564672 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.701 local terms energy: -122.247653 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -479.245100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.245100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.624832 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -128.298 Base-Backbone interact. energy: 0.622 local terms energy: -138.596944 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.420486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.669373 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -167.922274 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.730060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503849 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.570 local terms energy: -162.860473 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -581.623613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929922 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.000 local terms energy: -153.309514 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -51.724 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -585.548343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.936185 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.001 local terms energy: -163.950655 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.340 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: 403 Temperature: 1.100000 Total energy: -564.952415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182043 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.016 local terms energy: -162.653186 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -558.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.904642 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.000 local terms energy: -154.776585 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -552.079899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420607 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.007 local terms energy: -139.370391 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -513.795059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.795059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.821872 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -140.692 Base-Backbone interact. energy: 1.593 local terms energy: -140.375260 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.072 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -500.049908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387749 (E_RNA) where: Base-Base interactions energy: -374.241 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.767 local terms energy: -128.379870 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -496.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940717 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -133.406 Base-Backbone interact. energy: 0.520 local terms energy: -129.878157 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -599.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081534 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.003160 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.272681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425010 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.006 local terms energy: -163.722685 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.238 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -589.778604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925254 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.291 local terms energy: -165.757029 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.333685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717330 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -153.669129 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -564.208731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.372411 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.006 local terms energy: -145.030384 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -50.709 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -553.772891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326192 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.122 local terms energy: -154.866765 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -549.028543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862385 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.157 local terms energy: -139.209203 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -493.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.551066 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.016 local terms energy: -143.428033 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -37.861 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -491.760554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.424289 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -129.245 Base-Backbone interact. energy: 4.739 local terms energy: -131.453293 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.804 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: 404 Temperature: 1.350000 Total energy: -473.427746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.427746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.001436 (E_RNA) where: Base-Base interactions energy: -356.994 where: short stacking energy: -125.739 Base-Backbone interact. energy: 0.190 local terms energy: -118.197595 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 1.574 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.038276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082402 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -163.358597 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -582.667921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.667921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718454 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.300 local terms energy: -154.460837 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.503 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -596.972044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220123 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.001 local terms energy: -168.245826 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -578.583100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034926 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -156.142400 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.768 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: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -565.970405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402821 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.049 local terms energy: -147.501351 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -571.960097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.044255 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.000 local terms energy: -154.559776 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -542.111077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.111077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575742 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.027 local terms energy: -142.451509 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -506.147973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.189101 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.581 local terms energy: -133.403370 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -477.793142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.793142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.285225 (E_RNA) where: Base-Base interactions energy: -347.791 where: short stacking energy: -131.976 Base-Backbone interact. energy: 0.117 local terms energy: -133.611631 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -472.395688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.610278 (E_RNA) where: Base-Base interactions energy: -346.612 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.352 local terms energy: -126.646071 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.271576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423224 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.247 local terms energy: -166.081522 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -588.681026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064725 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.003 local terms energy: -164.217509 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.832 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -584.136252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438878 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.003 local terms energy: -155.096686 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -580.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011594 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.167 local terms energy: -156.745269 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -560.651639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311383 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.149 local terms energy: -150.472881 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -570.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026809 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -159.425 Base-Backbone interact. energy: 0.039 local terms energy: -154.375359 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.839 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -516.099499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.659959 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -138.375 Base-Backbone interact. energy: 2.205 local terms energy: -130.554828 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -523.494048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.110042 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.002 local terms energy: -126.918129 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -494.501053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484984 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.818 local terms energy: -129.958642 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -471.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.853514 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -125.300 Base-Backbone interact. energy: 0.823 local terms energy: -111.277600 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.610583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736102 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -170.196346 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.053009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305039 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.000 local terms energy: -159.545374 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.555589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814120 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.003 local terms energy: -153.457350 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -568.048480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.538816 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.003 local terms energy: -153.864760 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.102415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298101 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -148.628904 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.601 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -565.259913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.719921 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.001 local terms energy: -145.955115 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.492 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -528.156348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612965 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -143.876 Base-Backbone interact. energy: 0.075 local terms energy: -140.750141 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -516.032339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.032339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371344 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.001 local terms energy: -130.650466 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -494.063130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.215699 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -138.769 Base-Backbone interact. energy: 0.798 local terms energy: -118.303956 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -474.946892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.233723 (E_RNA) where: Base-Base interactions energy: -345.332 where: short stacking energy: -125.097 Base-Backbone interact. energy: -2.067 local terms energy: -131.835590 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.632719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877750 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.001 local terms energy: -157.484378 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -589.831080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.252940 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.002 local terms energy: -162.119791 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -582.665655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233311 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -157.925 Base-Backbone interact. energy: 0.098 local terms energy: -165.104194 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -568.400084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602346 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.043 local terms energy: -149.768257 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -572.793035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121902 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.233993 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -572.121391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544507 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.913355 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.608 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: 408 Temperature: 1.200000 Total energy: -545.886524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240524 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.002 local terms energy: -138.218325 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -44.846 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -505.708906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.708906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912627 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -138.593 Base-Backbone interact. energy: -1.071 local terms energy: -139.773475 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -488.031526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.031526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339966 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.299 local terms energy: -120.139584 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -35.574 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: 408 Temperature: 1.350000 Total energy: -486.064362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.859099 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.609 local terms energy: -118.104385 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -592.819650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227862 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -163.515489 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.868 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: 409 Temperature: 0.950000 Total energy: -594.631506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275248 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.286 local terms energy: -175.605894 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -592.442877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768809 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.079 local terms energy: -172.202224 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -572.879320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185706 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.002 local terms energy: -154.681149 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -566.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647223 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.001 local terms energy: -150.682489 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -544.323128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227491 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.006 local terms energy: -131.400468 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -560.010840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459633 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.002 local terms energy: -142.919118 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -501.203815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.203815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722030 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -130.956 Base-Backbone interact. energy: -1.594 local terms energy: -146.932454 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -481.333252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.333252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.715165 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.036 local terms energy: -113.238167 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -478.349984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.349984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.398038 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.467 local terms energy: -133.706899 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -38.362 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -600.984921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105625 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.000 local terms energy: -163.271503 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -591.291069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547053 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.002 local terms energy: -159.008579 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.581 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: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -583.297076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865834 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.211 local terms energy: -157.505401 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.957556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840412 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -156.510904 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -550.015294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285031 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.042 local terms energy: -140.953638 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -45.347 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -562.296052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770820 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.007 local terms energy: -151.634001 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -46.740 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -513.212767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.212767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668399 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.398 local terms energy: -131.385468 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -555.426898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744200 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.244 local terms energy: -130.977863 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -491.877530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.877530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444888 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.349 local terms energy: -129.918916 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -482.322143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.295175 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -133.218 Base-Backbone interact. energy: 3.669 local terms energy: -135.147049 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -599.268998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348423 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.002 local terms energy: -173.484254 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.680 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.778325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896194 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.000 local terms energy: -164.473206 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -579.970027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190971 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.001 local terms energy: -154.273021 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -569.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244221 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.137 local terms energy: -156.045518 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -50.001 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -570.295929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544212 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.002 local terms energy: -142.660155 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -523.204861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.204861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754575 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -143.279 Base-Backbone interact. energy: 1.982 local terms energy: -132.965967 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -560.155372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402474 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.159 local terms energy: -156.695208 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -555.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553068 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.046 local terms energy: -146.624008 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -483.122664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.122664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223803 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -128.791 Base-Backbone interact. energy: 0.254 local terms energy: -127.983414 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -481.252127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.252127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.946605 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -134.345 Base-Backbone interact. energy: 2.038 local terms energy: -127.188832 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -600.264082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442898 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.041 local terms energy: -170.947491 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -593.193283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898984 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -159.324925 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.706 (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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.458866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199506 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.000 local terms energy: -164.009482 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -50.774 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -577.869828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355015 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.001 local terms energy: -150.250827 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -565.189496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344170 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.003 local terms energy: -152.871521 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -48.628 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -524.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.857852 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -140.808 Base-Backbone interact. energy: -3.051 local terms energy: -139.276586 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 3.171 (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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -558.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949564 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.002 local terms energy: -150.097846 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -552.888818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426631 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.002 local terms energy: -146.162943 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.282 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -490.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630084 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.300 local terms energy: -119.251138 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -488.584250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.584250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.068772 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -138.516 Base-Backbone interact. energy: -1.407 local terms energy: -122.560018 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -599.289062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387909 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.282 local terms energy: -163.840973 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.323 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: 413 Temperature: 0.950000 Total energy: -591.183161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302495 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.012 local terms energy: -156.045279 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.511 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -587.703128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.004496 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.000 local terms energy: -158.318946 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -48.644 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -572.156844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.530381 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -162.092388 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.317 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: 413 Temperature: 1.100000 Total energy: -584.088875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753751 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -159.759 Base-Backbone interact. energy: 0.661 local terms energy: -161.060534 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -562.307108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.307108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812873 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.044 local terms energy: -149.069678 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.166 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -513.671280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673589 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -143.763 Base-Backbone interact. energy: 1.055 local terms energy: -132.082979 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -514.287456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971420 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -137.308 Base-Backbone interact. energy: 2.838 local terms energy: -138.282489 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -539.798447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.798447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.208637 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.268 local terms energy: -140.613494 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -46.346 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -464.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.993240 (E_RNA) where: Base-Base interactions energy: -360.344 where: short stacking energy: -122.356 Base-Backbone interact. energy: 0.660 local terms energy: -107.309410 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -32.560 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -593.898289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333836 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.042 local terms energy: -168.621038 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -50.181 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -588.565701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753770 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.002 local terms energy: -155.131001 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -583.794055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038566 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.223414 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.836 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -579.109880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440680 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -162.165 Base-Backbone interact. energy: 0.338 local terms energy: -157.317631 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.602279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935761 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.001 local terms energy: -150.572481 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -557.061757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930233 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.502 local terms energy: -151.026358 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.452 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -515.106648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.106648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941591 (E_RNA) where: Base-Base interactions energy: -371.052 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.352 local terms energy: -146.537460 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -497.964173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.964173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869510 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.486 local terms energy: -127.981390 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -546.554424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241170 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.013 local terms energy: -147.706818 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -474.146188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.146188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.289845 (E_RNA) where: Base-Base interactions energy: -352.170 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.677 local terms energy: -128.796904 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -591.955458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293660 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.043 local terms energy: -163.402440 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -583.749332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243723 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.002 local terms energy: -162.315957 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -587.982710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294314 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.002 local terms energy: -162.043932 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -575.478547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833035 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.006 local terms energy: -158.833011 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -51.104 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -568.157169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384486 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.005 local terms energy: -149.592050 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -564.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050098 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.004 local terms energy: -149.876365 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -49.560 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -510.169948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.169948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.645318 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -139.911 Base-Backbone interact. energy: 1.216 local terms energy: -124.534275 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -538.311467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153099 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.002 local terms energy: -140.075150 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -499.074556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.074556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.333599 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.458 local terms energy: -136.372528 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -461.996346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.996346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527151 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.043 local terms energy: -124.360724 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 10.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.575815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642582 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.001 local terms energy: -165.868666 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.811 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -574.376252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717335 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.044 local terms energy: -151.174221 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -585.788669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.788669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972276 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.005 local terms energy: -155.991522 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -580.387861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922945 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.123 local terms energy: -150.680648 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -578.625085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044380 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.028 local terms energy: -155.897075 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -563.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923784 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.314 local terms energy: -144.818580 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.719 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -544.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907018 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.008 local terms energy: -143.891198 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -500.977757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.977757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141027 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -130.487 Base-Backbone interact. energy: 0.406 local terms energy: -134.990687 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -482.873572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.873572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010370 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.676 local terms energy: -123.634763 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -481.513989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.513989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899779 (E_RNA) where: Base-Base interactions energy: -357.582 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.208 local terms energy: -128.109714 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -33.154 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -602.756644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979925 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.000 local terms energy: -169.079022 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336968 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.012 local terms energy: -168.720846 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.073 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -571.086424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760585 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.288 local terms energy: -154.353486 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -577.719701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.217212 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.001 local terms energy: -159.430498 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -570.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311682 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.045 local terms energy: -150.131572 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -47.767 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -567.817205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.215110 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.001 local terms energy: -150.543012 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -550.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779634 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.241 local terms energy: -139.591866 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -502.973727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.065665 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.177 local terms energy: -138.265981 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 3.092 (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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -494.389133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.887916 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.278 local terms energy: -125.742328 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -468.269799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.269799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.449472 (E_RNA) where: Base-Base interactions energy: -344.863 where: short stacking energy: -122.394 Base-Backbone interact. energy: 0.703 local terms energy: -127.289653 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -598.888809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480765 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.000 local terms energy: -163.153816 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -578.850631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102535 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.167 local terms energy: -158.140471 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.439 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: 418 Temperature: 1.000000 Total energy: -569.888727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956409 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.002 local terms energy: -144.882283 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.289 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -573.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019657 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.239 local terms energy: -153.962861 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.121 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: 418 Temperature: 1.100000 Total energy: -579.271787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455794 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.042 local terms energy: -155.256180 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -575.446229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.345732 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.000 local terms energy: -161.558648 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -551.839486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814579 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -156.194 Base-Backbone interact. energy: 2.583 local terms energy: -155.152673 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -496.461872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414354 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.431 local terms energy: -130.062017 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -500.016630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738091 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -142.602 Base-Backbone interact. energy: 1.204 local terms energy: -130.964036 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -486.040993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610201 (E_RNA) where: Base-Base interactions energy: -364.172 where: short stacking energy: -123.663 Base-Backbone interact. energy: 0.027 local terms energy: -122.465456 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -590.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269858 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.004 local terms energy: -159.643210 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -578.934772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858720 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.012 local terms energy: -152.340170 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.950 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.804285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387069 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.157 local terms energy: -163.018725 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.879667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.879667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178152 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -134.577662 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.132026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484289 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.000 local terms energy: -165.357908 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.052 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -564.674496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384081 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.001 local terms energy: -151.609666 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -47.909 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -554.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468916 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.011 local terms energy: -147.682269 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -495.962800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.962800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672416 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -132.212 Base-Backbone interact. energy: -1.057 local terms energy: -136.458566 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -472.817146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.576716 (E_RNA) where: Base-Base interactions energy: -349.573 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.059 local terms energy: -125.945089 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -470.040667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.226320 (E_RNA) where: Base-Base interactions energy: -357.221 where: short stacking energy: -128.827 Base-Backbone interact. energy: 1.612 local terms energy: -119.616667 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 5.186 (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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -586.907967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291353 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.036 local terms energy: -156.156509 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -589.228093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500495 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.043 local terms energy: -165.760472 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.322 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: 420 Temperature: 1.000000 Total energy: -585.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231899 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -157.191879 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.532 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -581.236855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987708 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.006 local terms energy: -161.151636 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -564.463333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833699 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.002 local terms energy: -153.859459 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.735253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981163 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.156 local terms energy: -158.802274 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -553.874541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.337883 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.244 local terms energy: -156.901120 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -502.309823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.309823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781513 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.193 local terms energy: -125.269779 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -486.400978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.400978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.969460 (E_RNA) where: Base-Base interactions energy: -356.457 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.061 local terms energy: -135.452000 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 5.568 (S_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: 420 Temperature: 1.350000 Total energy: -470.690425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.690425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.917739 (E_RNA) where: Base-Base interactions energy: -356.354 where: short stacking energy: -132.576 Base-Backbone interact. energy: 0.816 local terms energy: -118.380191 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -592.246914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444411 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.001 local terms energy: -169.526593 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.518575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820184 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.043 local terms energy: -150.849887 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.919 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -579.416721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620655 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.001 local terms energy: -150.020876 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.937 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.447690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613084 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.043 local terms energy: -153.281307 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -562.002056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245128 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.584 local terms energy: -145.171975 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -572.081567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.081567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345042 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.001 local terms energy: -160.259095 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156094 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.014 local terms energy: -152.465635 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -502.052475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.092770 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -136.033 Base-Backbone interact. energy: 1.812 local terms energy: -128.668318 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 2.040 (S_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: -473.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.606923 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.170 local terms energy: -128.733029 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -487.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106743 (E_RNA) where: Base-Base interactions energy: -365.194 where: short stacking energy: -138.200 Base-Backbone interact. energy: 0.236 local terms energy: -124.148989 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -596.100999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312867 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.123 local terms energy: -159.976432 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -592.755057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930308 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.575 local terms energy: -162.413274 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.122 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -589.346903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563113 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.007 local terms energy: -165.365488 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -51.056 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.586519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985959 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.292 local terms energy: -152.085899 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.165 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.717334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110231 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.002 local terms energy: -146.279223 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -554.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577573 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.041 local terms energy: -154.909131 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.599 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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -550.648299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062011 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.005 local terms energy: -142.997062 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -48.609 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -499.009453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315569 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.101 local terms energy: -126.436209 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -509.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.418200 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.384 local terms energy: -136.935008 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -38.753 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -472.783778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.266819 (E_RNA) where: Base-Base interactions energy: -362.029 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.917 local terms energy: -113.320332 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -595.767433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089289 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.002 local terms energy: -157.910417 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.882 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -594.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070033 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.239 local terms energy: -167.251867 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.697 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: 423 Temperature: 1.000000 Total energy: -585.331117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761718 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.008 local terms energy: -156.247777 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.283995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661300 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.001 local terms energy: -155.306962 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.082 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: 423 Temperature: 1.100000 Total energy: -572.764073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184826 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.002 local terms energy: -160.203824 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -571.611802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119814 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -153.750156 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -549.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231448 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.123 local terms energy: -144.055109 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -502.965142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.965142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.141307 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -137.169 Base-Backbone interact. energy: 0.053 local terms energy: -132.931812 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -488.254799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.254799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.738063 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.098 local terms energy: -139.127994 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -463.569694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.569694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.100249 (E_RNA) where: Base-Base interactions energy: -354.959 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.468 local terms energy: -110.673760 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -595.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930936 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.057 local terms energy: -164.796153 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -593.076355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270334 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.000 local terms energy: -167.194325 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -589.389235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787162 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.042 local terms energy: -164.843591 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.704 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -565.545530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221195 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.002 local terms energy: -140.162670 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.747 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -579.369285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906657 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.005 local terms energy: -154.489188 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.293 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -574.009850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279101 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.001 local terms energy: -161.083507 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.006277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199847 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.014 local terms energy: -149.177356 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -475.601631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383133 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -134.260 Base-Backbone interact. energy: 4.055 local terms energy: -137.721077 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -487.950134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.950134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.523635 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.519 local terms energy: -119.644599 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -498.991616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936946 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -127.915 Base-Backbone interact. energy: 1.221 local terms energy: -136.596220 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.082 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -603.029903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716325 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.002 local terms energy: -169.977384 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.273 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -581.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969243 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.003 local terms energy: -150.787796 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -576.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539668 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.001 local terms energy: -152.603286 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -582.021042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370668 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.001 local terms energy: -152.559442 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.388 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -566.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568891 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.018 local terms energy: -144.260130 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -557.462978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861697 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.467 local terms energy: -146.452975 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -50.889 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: 425 Temperature: 1.200000 Total energy: -554.219957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904460 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.614 local terms energy: -142.225483 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.339 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -502.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568042 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -142.841 Base-Backbone interact. energy: 0.622 local terms energy: -129.504927 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -460.825169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.825169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.878141 (E_RNA) where: Base-Base interactions energy: -355.783 where: short stacking energy: -131.637 Base-Backbone interact. energy: 2.864 local terms energy: -112.959492 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 5.053 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -483.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609349 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -131.975 Base-Backbone interact. energy: -2.170 local terms energy: -118.321335 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -40.004 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.311190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424888 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.010 local terms energy: -170.394478 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -582.080618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549959 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.000 local terms energy: -158.124426 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.651 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -586.565994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851111 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.041 local terms energy: -156.466229 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -50.875 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: 426 Temperature: 1.050000 Total energy: -567.575912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840846 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.036 local terms energy: -139.599743 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -564.738828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005044 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.010 local terms energy: -149.426396 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -566.668807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.668807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337893 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.240 local terms energy: -151.904140 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.843 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -548.070301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474725 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.000 local terms energy: -139.917481 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -502.783742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.922484 (E_RNA) where: Base-Base interactions energy: -375.854 where: short stacking energy: -143.742 Base-Backbone interact. energy: 1.022 local terms energy: -133.090322 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -510.998972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684667 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.997 local terms energy: -134.377602 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.751 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -413.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.084073 (E_RNA) where: Base-Base interactions energy: -302.588 where: short stacking energy: -116.124 Base-Backbone interact. energy: 1.119 local terms energy: -122.615282 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -604.063691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.063691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436699 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.002 local terms energy: -167.432164 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.676 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -594.987549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256800 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.006 local terms energy: -160.198895 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -576.471670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499872 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.044 local terms energy: -155.087799 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -47.761 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -579.086049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370268 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.246 local terms energy: -148.201657 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -569.714785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657678 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.327 local terms energy: -154.646676 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -48.120 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -572.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788669 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -151.213640 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -558.781254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952013 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -141.431255 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -512.675853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.675853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.422824 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -143.319 Base-Backbone interact. energy: 0.515 local terms energy: -128.973474 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -492.193436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.193436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345515 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.313 local terms energy: -134.256044 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 5.152 (S_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: 427 Temperature: 1.350000 Total energy: -453.199573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.547406 (E_RNA) where: Base-Base interactions energy: -342.336 where: short stacking energy: -124.005 Base-Backbone interact. energy: 0.379 local terms energy: -115.590805 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.589939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671690 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.004 local terms energy: -159.932302 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.982638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.982638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382418 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.017 local terms energy: -167.078222 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.632204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780116 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.002 local terms energy: -155.918893 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -579.044139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260394 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.280 local terms energy: -152.960175 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.690 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: 428 Temperature: 1.100000 Total energy: -563.017629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414713 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.579 local terms energy: -147.862854 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.880 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -559.982431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755010 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -144.562017 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -550.290842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737075 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.002 local terms energy: -149.132248 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -492.727857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.727857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416561 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -137.923 Base-Backbone interact. energy: -1.081 local terms energy: -124.681645 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 5.689 (S_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: -505.621704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.621704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.426294 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -137.487 Base-Backbone interact. energy: 3.938 local terms energy: -134.429047 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -471.795215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.795215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828853 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -127.629 Base-Backbone interact. energy: 0.114 local terms energy: -121.432255 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -34.666 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.018467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394655 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.000 local terms energy: -163.256528 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.914 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -581.623505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206578 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.569 local terms energy: -157.376600 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -50.816 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -579.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835541 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.954656 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -576.276707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980797 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.001 local terms energy: -155.644394 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -573.878072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600166 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.022 local terms energy: -158.316586 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -559.606433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727515 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.041 local terms energy: -156.816957 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.750 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -556.425370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640269 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.123 local terms energy: -137.767119 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -493.401005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976122 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.257 local terms energy: -114.689462 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -496.881591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.881591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888273 (E_RNA) where: Base-Base interactions energy: -370.421 where: short stacking energy: -137.712 Base-Backbone interact. energy: 1.894 local terms energy: -135.360780 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -477.891262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.891262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.215564 (E_RNA) where: Base-Base interactions energy: -365.834 where: short stacking energy: -134.307 Base-Backbone interact. energy: 1.545 local terms energy: -118.926692 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.964 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -594.167363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686254 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.002 local terms energy: -157.814007 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -50.425 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -593.623522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910311 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.002 local terms energy: -166.634135 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -581.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353674 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.041 local terms energy: -162.285392 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -576.591266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795121 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.012 local terms energy: -147.016813 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -578.983600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408693 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.027 local terms energy: -165.021909 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -568.572972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859860 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -148.151197 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -501.824523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213447 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -136.395 Base-Backbone interact. energy: 0.556 local terms energy: -135.317877 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -35.001 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -550.407669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779349 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.009 local terms energy: -149.064062 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -480.961008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.961008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.898910 (E_RNA) where: Base-Base interactions energy: -350.036 where: short stacking energy: -131.461 Base-Backbone interact. energy: 1.844 local terms energy: -135.706548 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -473.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680809 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -130.781 Base-Backbone interact. energy: 3.949 local terms energy: -121.933689 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 5.826 (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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -594.726857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870390 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.003 local terms energy: -159.326176 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -51.125 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.826211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249134 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.000 local terms energy: -162.592199 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -47.865 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -586.769536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367184 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.006 local terms energy: -166.050515 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.201 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -574.440623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795718 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.005 local terms energy: -155.525978 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.588 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -574.591616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748305 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -158.248 Base-Backbone interact. energy: 0.696 local terms energy: -157.756112 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -567.461056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977541 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.753 local terms energy: -154.062611 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.656 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -510.690588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.890608 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.132 local terms energy: -131.780176 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -549.417269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.417269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003877 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.133 local terms energy: -138.917268 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -488.111739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.111739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.126930 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -123.941 Base-Backbone interact. energy: -1.072 local terms energy: -129.514799 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -480.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166931 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -133.912 Base-Backbone interact. energy: 1.496 local terms energy: -136.458369 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -595.799462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993687 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.002 local terms energy: -158.147691 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -599.297948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412460 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.007 local terms energy: -155.102954 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.218 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: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -580.296877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983454 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.002 local terms energy: -156.962279 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.782892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888182 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.000 local terms energy: -152.017609 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -564.133514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023269 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.003 local terms energy: -152.691347 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.110907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195367 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.123 local terms energy: -147.975924 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.336 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -552.634461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157684 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.787 local terms energy: -145.925114 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -44.826 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -484.603854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.603854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629404 (E_RNA) where: Base-Base interactions energy: -368.102 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.425 local terms energy: -117.102871 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.596 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -498.069697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413792 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -139.032 Base-Backbone interact. energy: 1.681 local terms energy: -126.799747 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -474.069189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.069189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.155413 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.899 local terms energy: -127.446622 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 2.086 (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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.620808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768385 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.003 local terms energy: -165.972175 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -592.039099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340231 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.244 local terms energy: -159.660873 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.934 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: 433 Temperature: 1.000000 Total energy: -583.108531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359824 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.546699 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -579.868817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147584 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.002 local terms energy: -159.520233 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.266 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -560.831381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993882 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -142.892540 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.671 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -552.949435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715842 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.005 local terms energy: -148.916752 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -568.111589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599764 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.000 local terms energy: -151.595626 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -493.831941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.831941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.690448 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -138.155 Base-Backbone interact. energy: 0.679 local terms energy: -134.471863 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -487.865611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.865611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.750016 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -135.138 Base-Backbone interact. energy: 0.782 local terms energy: -113.229352 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -34.795 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -465.875820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.105637 (E_RNA) where: Base-Base interactions energy: -351.765 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.597 local terms energy: -115.743738 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -599.589944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679290 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.415 local terms energy: -163.038602 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -588.494133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708282 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.726267 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -588.126448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379544 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.019 local terms energy: -163.397901 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -574.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316220 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.002 local terms energy: -153.617482 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -48.983 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -572.991836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386727 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.010 local terms energy: -143.890010 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -559.775012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976748 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.001 local terms energy: -152.022196 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -562.855821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003012 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.253 local terms energy: -153.879964 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -498.760642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404925 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -138.271 Base-Backbone interact. energy: -1.259 local terms energy: -104.321745 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -40.922 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -502.836749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.836749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.197111 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -140.780 Base-Backbone interact. energy: 1.352 local terms energy: -125.139188 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -460.658916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.658916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269375 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.251 local terms energy: -114.110155 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828796 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.083156 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -593.067491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262321 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.002 local terms energy: -161.008621 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.339 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: 435 Temperature: 1.000000 Total energy: -572.186221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091854 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.007 local terms energy: -154.636536 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.960 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -586.701355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574827 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.164005 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -556.977544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231091 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.046 local terms energy: -140.810992 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.000267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749394 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.340 local terms energy: -158.518382 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -556.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920076 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.004 local terms energy: -144.810070 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -45.973 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -495.070952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.070952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457768 (E_RNA) where: Base-Base interactions energy: -365.337 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.223 local terms energy: -135.898489 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -491.407984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.407984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445179 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.205 local terms energy: -126.703539 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -36.420 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -476.651414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.651414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354943 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.845 local terms energy: -138.449592 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.211 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -594.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854225 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.002 local terms energy: -165.606220 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -589.559091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145456 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.231 local terms energy: -155.003136 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -574.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038805 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.631 local terms energy: -160.067094 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -572.613284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804792 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.043 local terms energy: -152.500708 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -568.963623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837799 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.002 local terms energy: -154.346521 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -564.233091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483716 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.043 local terms energy: -148.896710 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.984 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -559.872948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298259 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.000 local terms energy: -156.993200 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -493.504192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.504192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647401 (E_RNA) where: Base-Base interactions energy: -372.539 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.128 local terms energy: -121.979710 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -481.271986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.271986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.679224 (E_RNA) where: Base-Base interactions energy: -359.601 where: short stacking energy: -128.977 Base-Backbone interact. energy: -1.308 local terms energy: -123.770461 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -480.984448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.984448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451371 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.531 local terms energy: -127.453875 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 1.467 (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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.556962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740875 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.042 local terms energy: -162.137141 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.922 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: 437 Temperature: 0.950000 Total energy: -586.989009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673564 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.011 local terms energy: -165.761526 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -577.039924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323464 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.503 local terms energy: -160.689541 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -571.214246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367313 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.006 local terms energy: -144.246992 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.381375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.748859 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.002 local terms energy: -147.411450 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.589 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -562.470833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904602 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.025 local terms energy: -142.320478 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -543.532442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879688 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.061 local terms energy: -142.159699 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -489.919966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.919966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.982989 (E_RNA) where: Base-Base interactions energy: -359.774 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.352 local terms energy: -133.857896 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -488.768787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.337716 (E_RNA) where: Base-Base interactions energy: -376.163 where: short stacking energy: -136.154 Base-Backbone interact. energy: 0.216 local terms energy: -113.390572 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -471.983610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.983610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790151 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.689 local terms energy: -120.838376 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -34.185 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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -596.392100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627860 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.029 local terms energy: -158.148003 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.478 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.816667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277215 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -156.134224 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -580.343620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577113 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -164.705 Base-Backbone interact. energy: 0.204 local terms energy: -155.288540 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320715 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -162.137130 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.330334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830178 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.299 local terms energy: -147.204717 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -562.253377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461881 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.874918 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -51.630 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -553.602967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934141 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.168 local terms energy: -139.740105 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -48.001 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.756818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.756818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.951792 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -141.802 Base-Backbone interact. energy: 0.910 local terms energy: -126.934258 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -496.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193338 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.605 local terms energy: -129.126101 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.732 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -455.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.037762 (E_RNA) where: Base-Base interactions energy: -339.935 where: short stacking energy: -119.142 Base-Backbone interact. energy: 1.168 local terms energy: -123.270654 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 6.186 (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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -600.380389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045460 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -168.077298 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -50.122 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -587.679990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.679990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187383 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.003 local terms energy: -160.283068 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -584.372683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761589 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.013 local terms energy: -155.583820 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -580.504670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775066 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.026 local terms energy: -155.212621 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -572.657059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329826 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.029 local terms energy: -152.725837 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -549.871402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.871402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180461 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.001 local terms energy: -139.645740 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -542.118714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408197 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.002 local terms energy: -140.831549 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.753 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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -502.390992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.964985 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.109 local terms energy: -123.480469 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -477.615352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.324974 (E_RNA) where: Base-Base interactions energy: -356.852 where: short stacking energy: -127.856 Base-Backbone interact. energy: 4.031 local terms energy: -127.504252 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -37.993 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -451.907982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.907982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462075 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -123.124 Base-Backbone interact. energy: 0.565 local terms energy: -132.141647 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -599.802666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945180 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.001 local terms energy: -166.464187 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.734 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -587.555217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587787 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.468 local terms energy: -159.309307 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -585.301552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.301552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698667 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -162.227 Base-Backbone interact. energy: 1.286 local terms energy: -163.493428 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -564.903043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387809 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.003 local terms energy: -159.143049 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -572.901667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889075 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.003 local terms energy: -158.497531 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.974 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -568.073612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316582 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.000 local terms energy: -148.208875 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.479 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -532.980108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.980108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200600 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.013 local terms energy: -129.771017 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -503.162209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.162209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458715 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.633 local terms energy: -134.488994 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -453.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032810 (E_RNA) where: Base-Base interactions energy: -335.258 where: short stacking energy: -119.171 Base-Backbone interact. energy: -0.474 local terms energy: -122.300772 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.129 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -483.498380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467031 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -137.383 Base-Backbone interact. energy: 0.100 local terms energy: -113.894366 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -600.442941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.517407 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.002 local terms energy: -158.436687 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -603.232284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551448 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.001 local terms energy: -164.814870 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -580.749622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.089626 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.002 local terms energy: -158.966410 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.978 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: 441 Temperature: 1.050000 Total energy: -573.371630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.906424 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.043 local terms energy: -149.340052 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -559.610007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559043 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.007 local terms energy: -137.493846 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -562.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720962 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.004 local terms energy: -147.266392 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -558.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024368 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.216 local terms energy: -155.264098 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -511.847507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741466 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.632 local terms energy: -124.090574 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -482.521913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.521913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.108333 (E_RNA) where: Base-Base interactions energy: -367.292 where: short stacking energy: -132.181 Base-Backbone interact. energy: 3.862 local terms energy: -125.677585 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -487.207607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.207607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604778 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.280 local terms energy: -127.697140 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 1.397 (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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -597.017097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117226 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.002 local terms energy: -161.323689 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -595.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891045 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.003 local terms energy: -166.545200 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -586.004517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427930 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -155.659258 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -563.401447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.597980 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -142.807725 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -49.250 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -563.743783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288688 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.001 local terms energy: -155.848932 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.049310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828358 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.027 local terms energy: -153.204366 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -550.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578148 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.442 local terms energy: -143.493777 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -494.667781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.239290 (E_RNA) where: Base-Base interactions energy: -367.757 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.573 local terms energy: -128.909573 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -496.364864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.364864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250149 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -134.032 Base-Backbone interact. energy: 0.327 local terms energy: -136.637593 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -469.549872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.549872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.030700 (E_RNA) where: Base-Base interactions energy: -353.899 where: short stacking energy: -121.218 Base-Backbone interact. energy: -0.593 local terms energy: -121.538125 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.159117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229291 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.002 local terms energy: -161.280073 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -595.283697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.283697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561501 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.122 local terms energy: -162.152304 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -592.756133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018671 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.002 local terms energy: -169.822705 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -571.883541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177522 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.575 local terms energy: -150.096252 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -556.867793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634380 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.008 local terms energy: -143.033563 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -545.237186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918903 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.034 local terms energy: -152.089436 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -556.646830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187949 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.159 local terms energy: -147.087106 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -483.051707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.051707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.595579 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.432 local terms energy: -132.334756 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -479.919728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.919728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.935596 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -140.140 Base-Backbone interact. energy: 3.452 local terms energy: -111.542158 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.096 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -496.028407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.028407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457679 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -136.296 Base-Backbone interact. energy: -1.365 local terms energy: -126.214524 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 5.429 (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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.692518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062743 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.000 local terms energy: -164.303212 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -580.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450746 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -165.221 Base-Backbone interact. energy: 0.722 local terms energy: -159.929418 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.798769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.798769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228408 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.001 local terms energy: -161.774607 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.134 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -577.143377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362879 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.000 local terms energy: -147.849896 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -554.303332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.303332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409919 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.490 local terms energy: -147.303715 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -564.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812662 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.001 local terms energy: -144.727997 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.130 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -565.675638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.675638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957939 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.064 local terms energy: -154.230103 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -503.905105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.905105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761677 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.331 local terms energy: -131.172026 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -498.643500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.643500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.659050 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -132.970 Base-Backbone interact. energy: 1.058 local terms energy: -134.746864 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -36.224 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -485.689495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812428 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -134.846 Base-Backbone interact. energy: -1.180 local terms energy: -124.665801 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -591.591955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151840 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -157.405432 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -586.928277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482068 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -160.974746 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -577.314496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953158 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.003 local terms energy: -161.348292 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -571.433065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663533 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.295 local terms energy: -149.580203 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -549.767449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502476 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.003 local terms energy: -141.381982 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -557.635332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.635332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750109 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.044 local terms energy: -138.789465 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -555.487653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990700 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.214 local terms energy: -148.520981 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -492.318768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066869 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -135.736 Base-Backbone interact. energy: 1.869 local terms energy: -138.181564 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -477.239037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.239037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.290949 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -130.982 Base-Backbone interact. energy: 1.316 local terms energy: -121.126502 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -464.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.409631 (E_RNA) where: Base-Base interactions energy: -351.134 where: short stacking energy: -122.529 Base-Backbone interact. energy: 1.257 local terms energy: -121.532678 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 6.779 (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: 446 Temperature: 0.900000 Total energy: -596.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212723 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.221 local terms energy: -161.700534 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -590.730180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029088 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.001 local terms energy: -158.885449 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -581.089696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658744 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.365 local terms energy: -158.303481 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -576.143637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342584 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.002 local terms energy: -146.374000 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -577.965265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249101 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -152.436322 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -552.306789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666600 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.041 local terms energy: -142.741128 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.360 (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: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.830738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648098 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.211 local terms energy: -146.998495 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -486.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400854 (E_RNA) where: Base-Base interactions energy: -364.360 where: short stacking energy: -126.161 Base-Backbone interact. energy: 0.664 local terms energy: -125.704621 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -490.562127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164441 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -139.615 Base-Backbone interact. energy: 2.675 local terms energy: -133.535521 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -467.128736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.128736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.869597 (E_RNA) where: Base-Base interactions energy: -361.292 where: short stacking energy: -126.447 Base-Backbone interact. energy: 4.038 local terms energy: -111.616082 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -595.570686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888883 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.002 local terms energy: -154.391814 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.612 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -591.691832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207951 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -166.672214 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -575.169975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222884 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.002 local terms energy: -153.670803 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.428 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -572.907665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267303 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -161.238 Base-Backbone interact. energy: 0.368 local terms energy: -151.068412 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.943955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356080 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.123 local terms energy: -157.484954 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.622 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -566.035708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247713 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.006 local terms energy: -150.846150 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -50.834 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -523.424936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.424936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.097029 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -153.721 Base-Backbone interact. energy: 3.314 local terms energy: -119.275778 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.709 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -497.848838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.773282 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.503 local terms energy: -132.911123 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 3.924 (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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -506.286676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.286676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.690644 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.976 local terms energy: -137.524130 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -483.434459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.434459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.547358 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -133.020 Base-Backbone interact. energy: 0.137 local terms energy: -120.664527 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -591.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762334 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.011 local terms energy: -170.532131 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.541 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -584.004211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447690 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.591 local terms energy: -155.952522 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.601 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: 448 Temperature: 1.000000 Total energy: -584.448021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047032 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.246 local terms energy: -157.055405 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -574.290708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705322 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.003 local terms energy: -157.003357 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.356435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544559 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.021 local terms energy: -147.689573 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -570.085837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218381 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.013 local terms energy: -150.245126 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.860 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -517.200773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508784 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -142.996 Base-Backbone interact. energy: -1.185 local terms energy: -134.164879 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -37.701 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -510.799860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.799860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652044 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.013 local terms energy: -123.894664 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -39.648 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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -498.764784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355418 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -138.500 Base-Backbone interact. energy: 0.854 local terms energy: -126.086122 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -476.385240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887257 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -137.359 Base-Backbone interact. energy: -1.722 local terms energy: -112.769779 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -595.951348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132993 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.004 local terms energy: -160.946380 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -593.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839778 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.001 local terms energy: -167.215503 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.269 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -584.585986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773303 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.213 local terms energy: -157.221746 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.860 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -568.793867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912083 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.003 local terms energy: -150.214322 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -557.080447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345823 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.023 local terms energy: -149.117496 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -564.552581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457661 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.001 local terms energy: -146.162147 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -512.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576059 (E_RNA) where: Base-Base interactions energy: -375.725 where: short stacking energy: -139.795 Base-Backbone interact. energy: -2.589 local terms energy: -136.261752 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -499.981838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.046774 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -139.767 Base-Backbone interact. energy: 2.263 local terms energy: -131.941795 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -504.575545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.575545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305669 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.751 local terms energy: -127.976625 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -40.086 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -494.889325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.939795 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.544 local terms energy: -136.274519 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -594.128850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362962 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.134 local terms energy: -163.230587 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -589.212040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272706 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.123 local terms energy: -155.992068 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -577.435661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029236 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.123 local terms energy: -151.916767 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -574.259316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532136 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.043 local terms energy: -150.638764 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -564.319885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677142 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.001 local terms energy: -147.142164 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -49.367 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: 450 Temperature: 1.150000 Total energy: -562.968683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414417 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.008 local terms energy: -150.639647 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.647 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -514.807563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.807563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433812 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.107 local terms energy: -129.655486 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -506.201625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.201625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787576 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.070 local terms energy: -126.749699 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -497.557846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.969841 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -136.274 Base-Backbone interact. energy: 0.833 local terms energy: -118.377126 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -39.773 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -476.284260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.284260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.952442 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -124.895 Base-Backbone interact. energy: 0.784 local terms energy: -124.695891 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -601.505217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.505217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240213 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.001 local terms energy: -170.985203 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -583.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494905 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.015 local terms energy: -157.384764 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -587.115686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370990 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.123 local terms energy: -145.911506 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -51.725 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -573.867735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.867735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095375 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.001 local terms energy: -150.033261 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -553.369605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.369605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673833 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.004 local terms energy: -151.269673 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.056 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -562.505889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977801 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.001 local terms energy: -144.356459 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -514.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.955865 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -137.926 Base-Backbone interact. energy: 0.903 local terms energy: -148.343548 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -493.147291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831817 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.251 local terms energy: -137.464685 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -499.027823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.027823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919046 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -135.964 Base-Backbone interact. energy: 1.629 local terms energy: -116.967026 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -473.038292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.038292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.237838 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -135.769 Base-Backbone interact. energy: 0.717 local terms energy: -112.344346 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -588.140349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791708 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.157 local terms energy: -158.038707 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -584.869889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544208 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.001 local terms energy: -157.708849 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -47.215 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: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -585.802467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147419 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.001 local terms energy: -149.044261 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.267 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -573.814597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032115 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.844 local terms energy: -161.252619 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -51.406 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: 452 Temperature: 1.100000 Total energy: -562.530180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896221 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.916123 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.901 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -558.803523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102544 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -152.922956 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -514.493298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661808 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -142.163 Base-Backbone interact. energy: 0.616 local terms energy: -131.939945 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -496.830865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.565134 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -133.816 Base-Backbone interact. energy: 0.519 local terms energy: -131.408294 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 4.734 (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: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -496.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.387540 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.050 local terms energy: -135.728830 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -486.237089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.237089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.361109 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.968 local terms energy: -127.895656 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.385 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: 453 Temperature: 0.900000 Total energy: -603.671993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.671993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823340 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.283 local terms energy: -164.053822 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -594.184459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.184459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407280 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.061 local terms energy: -158.462874 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -584.589391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108408 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.122 local terms energy: -157.227152 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -577.839304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374480 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.239 local terms energy: -159.852488 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -566.146407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.443870 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.001 local terms energy: -146.755913 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -521.173632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.173632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495634 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -144.193 Base-Backbone interact. energy: 2.511 local terms energy: -135.640713 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -40.066 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: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -556.276395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.276395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609605 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -135.028080 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.438 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -506.569315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.569315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610444 (E_RNA) where: Base-Base interactions energy: -375.820 where: short stacking energy: -135.808 Base-Backbone interact. energy: 0.627 local terms energy: -133.417765 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -478.622529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.622529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.011087 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -131.008 Base-Backbone interact. energy: 1.327 local terms energy: -110.692514 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -463.413888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.413888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026722 (E_RNA) where: Base-Base interactions energy: -348.761 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.043 local terms energy: -118.232841 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -596.020240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502598 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.486 local terms energy: -164.046075 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.490 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: 454 Temperature: 0.950000 Total energy: -590.502690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784209 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.290 local terms energy: -157.508498 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.849 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: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -584.077935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369438 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.463 local terms energy: -157.205297 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.814 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -573.803733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109999 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.001 local terms energy: -146.370530 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -559.963019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456690 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.003 local terms energy: -140.596701 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -46.153 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -522.571318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910381 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.508 local terms energy: -136.034633 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -509.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501292 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -136.951 Base-Backbone interact. energy: 3.383 local terms energy: -136.769079 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -547.984296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806231 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.045 local terms energy: -141.746295 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -507.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889144 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -140.554 Base-Backbone interact. energy: 4.165 local terms energy: -125.139261 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -468.777993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.941642 (E_RNA) where: Base-Base interactions energy: -355.193 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.364 local terms energy: -114.384218 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.155074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334635 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.001 local terms energy: -167.118524 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -587.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419114 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.240 local terms energy: -161.623213 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -48.923 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -582.318405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870027 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.001 local terms energy: -152.239337 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -572.354848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.354848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572677 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.325991 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.376880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.717876 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.015506 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -527.350219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.114311 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -144.010 Base-Backbone interact. energy: 0.476 local terms energy: -127.971932 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -507.073625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.549465 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -138.055 Base-Backbone interact. energy: 5.789 local terms energy: -130.466202 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -534.559023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510096 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.087 local terms energy: -138.002924 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -493.573398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.573398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.084714 (E_RNA) where: Base-Base interactions energy: -357.246 where: short stacking energy: -121.414 Base-Backbone interact. energy: 1.571 local terms energy: -138.657227 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -482.256778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.256778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433272 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -128.907 Base-Backbone interact. energy: 0.197 local terms energy: -116.698859 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.277379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339746 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.011 local terms energy: -165.132197 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.069 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.461601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140233 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.002 local terms energy: -157.284041 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.327 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -585.981770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117077 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.402 local terms energy: -151.237340 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -577.277576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.277576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.699702 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.082 local terms energy: -156.257939 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -577.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774338 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.630 local terms energy: -163.525917 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -51.005 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -522.299696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.299696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689761 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.157 local terms energy: -137.863375 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -540.727704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593728 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -146.634 Base-Backbone interact. energy: 0.238 local terms energy: -148.218851 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -503.163883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383229 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.086 local terms energy: -136.011506 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -38.916 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -498.738250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.738250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.225352 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.608 local terms energy: -131.967270 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.487 (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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -478.933509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.933509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.864651 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -136.141 Base-Backbone interact. energy: 0.304 local terms energy: -119.452936 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 4.931 (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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -591.079693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356429 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.321 local terms energy: -160.934297 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -593.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471503 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.001 local terms energy: -162.759302 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -48.976 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -590.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155921 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.006 local terms energy: -158.536506 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -578.144879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041672 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -159.458211 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -564.008952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.008952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684689 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.002 local terms energy: -146.808475 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.393 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -518.722244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645770 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -135.047 Base-Backbone interact. energy: 2.006 local terms energy: -140.147585 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.274 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -549.662072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518501 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.041 local terms energy: -130.577542 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -49.634 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -496.451984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.451984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.708711 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.424 local terms energy: -123.477887 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -461.049241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620151 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -133.662 Base-Backbone interact. energy: 0.087 local terms energy: -117.966598 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -466.514633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.514633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.149933 (E_RNA) where: Base-Base interactions energy: -345.570 where: short stacking energy: -120.244 Base-Backbone interact. energy: 1.840 local terms energy: -126.420225 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 3.635 (S_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: 458 Temperature: 0.900000 Total energy: -607.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102285 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.123 local terms energy: -162.429901 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -590.566693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059354 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.687972 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.039 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -586.572422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961803 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.001 local terms energy: -157.230429 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -583.554080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750856 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.705 local terms energy: -162.351827 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -573.136278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786549 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.003 local terms energy: -157.383530 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -515.460513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.460513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.761667 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -134.182 Base-Backbone interact. energy: 0.714 local terms energy: -149.225448 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -557.544103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811213 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.123 local terms energy: -145.023915 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -495.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552487 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -135.388 Base-Backbone interact. energy: 0.973 local terms energy: -127.873954 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -476.543725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.543725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630385 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -134.769 Base-Backbone interact. energy: 1.847 local terms energy: -124.286927 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 5.087 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -481.078941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443769 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.522 local terms energy: -121.265168 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -596.543627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843788 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.002 local terms energy: -161.816203 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -589.504447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723316 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.007 local terms energy: -153.948273 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -582.903510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032713 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.042 local terms energy: -165.452066 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -591.575968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203201 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.990201 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -51.107 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -572.176421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466860 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.004 local terms energy: -160.465049 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -569.311872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527441 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.005 local terms energy: -148.746803 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -514.437720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.781315 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.009 local terms energy: -147.356170 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -498.078408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521640 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -136.358 Base-Backbone interact. energy: 1.046 local terms energy: -124.121787 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -465.154335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812133 (E_RNA) where: Base-Base interactions energy: -352.146 where: short stacking energy: -132.440 Base-Backbone interact. energy: 0.581 local terms energy: -119.247251 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 5.658 (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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -455.434891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.434891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226054 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -132.835 Base-Backbone interact. energy: 0.085 local terms energy: -105.062656 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -596.606841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784408 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.303442 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.646 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: 460 Temperature: 0.950000 Total energy: -591.857545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195139 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.000 local terms energy: -169.359531 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -577.157784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053519 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.015 local terms energy: -154.926788 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -580.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286050 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.067052 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.760 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -573.438451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721254 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.001 local terms energy: -154.259355 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.393 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -570.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310063 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.006 local terms energy: -157.072772 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.358 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -514.059283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.059283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.881678 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -143.398 Base-Backbone interact. energy: 6.574 local terms energy: -136.259008 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -480.912427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.527345 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -135.815 Base-Backbone interact. energy: 1.351 local terms energy: -123.747977 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -471.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908067 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.372 local terms energy: -107.170259 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 3.542 (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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -444.594024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.594024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820807 (E_RNA) where: Base-Base interactions energy: -325.030 where: short stacking energy: -119.835 Base-Backbone interact. energy: 0.205 local terms energy: -124.995465 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -598.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475565 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.004 local terms energy: -160.179545 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -595.861422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457017 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -167.153742 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -584.208068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520798 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.294 local terms energy: -154.157773 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -579.140506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638379 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.198 local terms energy: -154.610869 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -574.735985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.735985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887851 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.002 local terms energy: -154.457675 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -563.855496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101554 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.001 local terms energy: -145.498680 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -514.081229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.081229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031936 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.568 local terms energy: -137.269566 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -504.330632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.330632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697333 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.437 local terms energy: -124.437611 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 4.367 (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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -475.852899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.124860 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.395 local terms energy: -117.910271 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 6.272 (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: 461 Temperature: 1.350000 Total energy: -456.220209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.220209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.438190 (E_RNA) where: Base-Base interactions energy: -346.637 where: short stacking energy: -124.736 Base-Backbone interact. energy: 2.328 local terms energy: -116.129006 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -593.541073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056903 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.099643 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -50.806 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -590.916317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.220478 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.014 local terms energy: -169.601872 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.183 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -584.371424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733303 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.156 local terms energy: -156.649470 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -574.647804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.647804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104140 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.609 local terms energy: -145.213466 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -574.482854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730028 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.041 local terms energy: -153.074787 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -560.519377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138371 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.020 local terms energy: -151.478001 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -520.891481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.891481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357548 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -141.926 Base-Backbone interact. energy: 0.475 local terms energy: -138.789434 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -499.649518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.715330 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -126.832 Base-Backbone interact. energy: 2.133 local terms energy: -133.607857 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -464.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854630 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -121.584 Base-Backbone interact. energy: 0.256 local terms energy: -121.745302 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -464.331520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.892824 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.204 local terms energy: -129.809290 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -590.514348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736720 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.000 local terms energy: -170.461471 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -597.998242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156647 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.002 local terms energy: -164.555903 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.502 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: 463 Temperature: 1.000000 Total energy: -582.770558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721905 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.002 local terms energy: -166.644267 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -573.480570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.476065 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.587 local terms energy: -157.962100 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -574.281328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923312 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.005 local terms energy: -154.149898 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -563.571952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.016028 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.124 local terms energy: -148.663032 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.789 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -512.841329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.841329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.436761 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.559 local terms energy: -136.470069 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -469.934211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.887592 (E_RNA) where: Base-Base interactions energy: -352.857 where: short stacking energy: -127.471 Base-Backbone interact. energy: 1.426 local terms energy: -122.456240 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -471.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985524 (E_RNA) where: Base-Base interactions energy: -349.498 where: short stacking energy: -125.268 Base-Backbone interact. energy: 0.116 local terms energy: -127.603991 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 5.655 (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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -467.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732054 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -132.183 Base-Backbone interact. energy: 0.524 local terms energy: -101.758392 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -603.847880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.983874 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.002 local terms energy: -169.357175 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.378 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: 464 Temperature: 0.950000 Total energy: -593.569861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.569861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.776133 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.000 local terms energy: -165.158893 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.706 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -585.338892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381080 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.002 local terms energy: -156.518395 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -573.707220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341618 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.184 local terms energy: -148.613459 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.318699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712461 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.001 local terms energy: -167.056439 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -560.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171248 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.048 local terms energy: -149.567149 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -512.474538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.474538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594432 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.303 local terms energy: -133.237283 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -440.352485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.352485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.353502 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -123.454 Base-Backbone interact. energy: 0.714 local terms energy: -113.627586 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -473.027563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.375620 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.274 local terms energy: -116.419829 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.348 (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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -463.586108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.586108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.784449 (E_RNA) where: Base-Base interactions energy: -341.394 where: short stacking energy: -120.467 Base-Backbone interact. energy: 0.294 local terms energy: -125.684442 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 3.198 (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: 465 Temperature: 0.900000 Total energy: -602.639635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703450 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.000 local terms energy: -170.481371 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.741 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -598.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155199 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.125 local terms energy: -169.984247 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.479 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -580.874941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095908 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -153.811503 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -584.922112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739373 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.000 local terms energy: -166.666412 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -566.802955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848315 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.005 local terms energy: -138.567107 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -563.210521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160489 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.001 local terms energy: -160.322230 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.194993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.015454 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.198 local terms energy: -150.193370 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -488.447487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.447487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005791 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.348 local terms energy: -119.262903 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -450.891035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.891035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.588669 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.984 local terms energy: -131.472439 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -451.849179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.849179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.543671 (E_RNA) where: Base-Base interactions energy: -338.160 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.969 local terms energy: -119.414442 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.505804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596846 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.413 local terms energy: -172.368012 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -589.499672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656738 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.240 local terms energy: -161.797062 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -598.039242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260209 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.073 local terms energy: -166.669314 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -587.964734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268142 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.499848 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.861 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -573.022782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139436 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.122 local terms energy: -152.353567 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -561.264595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926559 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.335 local terms energy: -150.191270 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.389 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -488.071944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639027 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -131.910 Base-Backbone interact. energy: 2.342 local terms energy: -126.268788 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -495.933058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.933058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632455 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.777 local terms energy: -121.592304 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -459.458551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.562343 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -129.163 Base-Backbone interact. energy: 4.541 local terms energy: -123.245491 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -453.749285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.749285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.548151 (E_RNA) where: Base-Base interactions energy: -333.133 where: short stacking energy: -115.045 Base-Backbone interact. energy: -1.007 local terms energy: -123.407982 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -610.392275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.392275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404019 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.001 local terms energy: -172.973139 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -590.242789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439498 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.122 local terms energy: -164.632520 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.096 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -581.545892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267802 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.002 local terms energy: -159.065853 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -580.870667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028821 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.784 local terms energy: -164.662593 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -574.120547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.120547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341818 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -149.139357 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -47.208 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -560.675979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.565809 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.020 local terms energy: -143.375223 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -492.555361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.122313 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.316 local terms energy: -131.995689 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -517.024995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.024995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467123 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -145.961 Base-Backbone interact. energy: 1.237 local terms energy: -137.827324 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -464.001261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.881742 (E_RNA) where: Base-Base interactions energy: -337.794 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.200 local terms energy: -133.887353 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -446.416455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.416455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.016584 (E_RNA) where: Base-Base interactions energy: -327.625 where: short stacking energy: -122.559 Base-Backbone interact. energy: -1.186 local terms energy: -125.205192 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -36.491 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -597.492664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871797 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.160 local terms energy: -158.586718 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -589.796831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269166 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.242 local terms energy: -164.976880 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.606 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -582.680431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985983 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.065 local terms energy: -151.084491 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -582.662512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205437 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.003 local terms energy: -151.947502 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -558.997653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433836 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.239 local terms energy: -142.035494 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -563.158615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067900 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.002 local terms energy: -144.106642 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -518.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381223 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -145.139 Base-Backbone interact. energy: 0.016 local terms energy: -131.049446 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -496.365591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.282305 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -132.333 Base-Backbone interact. energy: 0.788 local terms energy: -122.769416 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -478.359975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.359975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743547 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -127.780 Base-Backbone interact. energy: 1.319 local terms energy: -119.903314 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -460.059566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.059566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.514214 (E_RNA) where: Base-Base interactions energy: -335.878 where: short stacking energy: -120.981 Base-Backbone interact. energy: -0.533 local terms energy: -128.102786 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -33.694 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -596.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067404 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.042 local terms energy: -164.727552 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -586.155643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303000 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.042 local terms energy: -164.984444 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -587.435446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480243 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.477 local terms energy: -153.657217 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.045 (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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -581.357337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776503 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.157 local terms energy: -155.772123 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -579.223946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739666 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.004 local terms energy: -155.128024 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -558.517536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932407 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.169 local terms energy: -153.828243 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -515.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254273 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.715 local terms energy: -139.054677 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.782 (S_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: 469 Temperature: 1.250000 Total energy: -498.906301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.906301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.751835 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.252 local terms energy: -121.953628 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.846 (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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -471.647405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.231862 (E_RNA) where: Base-Base interactions energy: -356.050 where: short stacking energy: -126.625 Base-Backbone interact. energy: -1.746 local terms energy: -118.323956 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -453.972053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.079497 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -116.642 Base-Backbone interact. energy: 1.839 local terms energy: -113.585012 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -591.565750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742475 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -166.807565 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.592 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -595.858567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027325 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.005 local terms energy: -161.316029 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.495 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -577.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203055 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.003 local terms energy: -150.034143 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.824 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -587.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266726 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.002 local terms energy: -156.462082 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -53.011 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -574.395475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627708 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.007 local terms energy: -148.646348 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -560.141688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393773 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.002 local terms energy: -145.149298 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -495.729277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.729277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529197 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -137.904 Base-Backbone interact. energy: 0.822 local terms energy: -134.392242 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 2.800 (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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -501.406262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926709 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -133.101 Base-Backbone interact. energy: 0.751 local terms energy: -128.476165 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -39.271 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -480.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.807228 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -130.709 Base-Backbone interact. energy: 0.931 local terms energy: -121.478653 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -477.477028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.477028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.148368 (E_RNA) where: Base-Base interactions energy: -349.476 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.334 local terms energy: -129.337740 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -595.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598510 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.046 local terms energy: -154.474038 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -589.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014180 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.293 local terms energy: -151.828762 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.705 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.591807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136906 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.948311 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -569.023187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099784 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.009 local terms energy: -149.396657 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.340 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -573.081216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.655645 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.001 local terms energy: -153.718422 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -525.790311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.387927 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.057 local terms energy: -132.618346 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -550.553712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853782 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.022 local terms energy: -146.722610 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.297 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: 471 Temperature: 1.250000 Total energy: -480.465026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498504 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -134.349 Base-Backbone interact. energy: 0.572 local terms energy: -125.214028 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 5.033 (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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -499.364590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091743 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -132.291 Base-Backbone interact. energy: 0.003 local terms energy: -142.010381 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 4.727 (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: 471 Temperature: 1.350000 Total energy: -475.080563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.080563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.963712 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.857 local terms energy: -123.100751 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.486994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833384 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.005 local terms energy: -167.460621 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -578.142193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193015 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.001 local terms energy: -152.346306 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -568.563923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278334 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.002 local terms energy: -144.789915 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -50.094 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: 472 Temperature: 1.050000 Total energy: -576.046599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.046599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640696 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.001 local terms energy: -161.905836 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -566.940807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448491 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.157 local terms energy: -148.278491 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -508.949607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328064 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -139.268 Base-Backbone interact. energy: 3.656 local terms energy: -140.996149 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -562.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895440 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.012 local terms energy: -160.535735 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.167 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -491.396899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.475963 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -139.160 Base-Backbone interact. energy: 2.530 local terms energy: -133.372111 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 6.079 (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: 472 Temperature: 1.300000 Total energy: -469.538198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.538198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970780 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -128.950 Base-Backbone interact. energy: 0.085 local terms energy: -121.290450 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 10.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -476.383816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.383816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.464570 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -129.749 Base-Backbone interact. energy: 0.242 local terms energy: -134.041017 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -602.594165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982233 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.002 local terms energy: -168.751118 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.673 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -575.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918082 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.127 local terms energy: -155.769653 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -585.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751775 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.007 local terms energy: -156.968763 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -580.289941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454860 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.004 local terms energy: -153.373265 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -51.886 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: 473 Temperature: 1.100000 Total energy: -556.427319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873715 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.004 local terms energy: -141.067819 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -47.128 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: 473 Temperature: 1.150000 Total energy: -574.210346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862686 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -153.352154 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -504.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478333 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -141.205 Base-Backbone interact. energy: 0.781 local terms energy: -137.792632 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -496.756656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.756656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.864723 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.236 local terms energy: -136.986709 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -478.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249547 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.094 local terms energy: -120.911649 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -483.270994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.953159 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -139.610 Base-Backbone interact. energy: 1.111 local terms energy: -121.352266 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.179 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: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -596.986000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101802 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.048 local terms energy: -162.039836 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -49.878 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -575.980187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257268 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.008 local terms energy: -147.290805 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -584.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557476 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.045 local terms energy: -149.550615 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -573.744599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925613 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.012 local terms energy: -162.809123 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -564.690751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.009549 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.041 local terms energy: -145.484528 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -568.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879077 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.000 local terms energy: -151.955349 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -504.825955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.825955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082738 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.023 local terms energy: -138.861003 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -493.771590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241432 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.309 local terms energy: -130.070510 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -482.232535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.232535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099948 (E_RNA) where: Base-Base interactions energy: -368.710 where: short stacking energy: -136.294 Base-Backbone interact. energy: 2.229 local terms energy: -117.619608 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -477.774292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.628718 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.211 local terms energy: -132.301386 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 3.854 (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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -605.289787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401047 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.037 local terms energy: -170.287624 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.397 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -585.460532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612078 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.239 local terms energy: -157.466849 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -571.964499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065860 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.004 local terms energy: -156.188718 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -578.067453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646013 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.168 local terms energy: -153.073495 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -568.906040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071267 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.001 local terms energy: -146.529376 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -49.889 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -564.023689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175994 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.001 local terms energy: -150.770286 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -493.628542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.748295 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -136.855 Base-Backbone interact. energy: 1.474 local terms energy: -121.827037 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -476.893138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.479217 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -124.725 Base-Backbone interact. energy: 0.875 local terms energy: -116.777592 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -479.983960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.983960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.879878 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.412 local terms energy: -120.598008 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -33.131 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -495.042640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005259 (E_RNA) where: Base-Base interactions energy: -363.858 where: short stacking energy: -125.164 Base-Backbone interact. energy: 0.354 local terms energy: -132.501097 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -594.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.608388 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -167.093671 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -585.657178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748016 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.280 local terms energy: -147.731517 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -582.489117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788846 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.001 local terms energy: -154.844118 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -49.389 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: 476 Temperature: 1.050000 Total energy: -568.354468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900741 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.416 local terms energy: -153.936447 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -560.300961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597874 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.241 local terms energy: -140.286711 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -565.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156660 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.007 local terms energy: -156.981258 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -476.579639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.828165 (E_RNA) where: Base-Base interactions energy: -338.352 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.429 local terms energy: -143.047319 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -486.899054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.406549 (E_RNA) where: Base-Base interactions energy: -354.224 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.554 local terms energy: -135.628532 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -480.133776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.133776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.765883 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -126.266 Base-Backbone interact. energy: 2.181 local terms energy: -127.916361 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -487.374817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.374817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603819 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.115 local terms energy: -133.014399 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 2.229 (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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -597.509117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.509117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162739 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.004 local terms energy: -169.607146 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -52.266 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -600.275394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735209 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.044567 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.629 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -576.312687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921712 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.028 local terms energy: -161.048827 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -574.004779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369161 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.255 local terms energy: -156.534315 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -564.588256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.588256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131374 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.048 local terms energy: -152.185356 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -562.400540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678552 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.309 local terms energy: -141.443783 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -497.951642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.427058 (E_RNA) where: Base-Base interactions energy: -366.458 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.330 local terms energy: -136.638976 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -479.364060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.364060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.539676 (E_RNA) where: Base-Base interactions energy: -365.414 where: short stacking energy: -130.258 Base-Backbone interact. energy: 5.618 local terms energy: -123.990504 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -493.152668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.152668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.301374 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -134.589 Base-Backbone interact. energy: 2.065 local terms energy: -128.511795 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -484.046229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.665045 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -136.491 Base-Backbone interact. energy: 1.973 local terms energy: -134.861969 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.993184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080607 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.000 local terms energy: -169.826858 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.248 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -582.573764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998583 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -161.307788 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -49.547 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -578.515409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.515409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298705 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.011 local terms energy: -156.487865 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.528 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -563.305668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242752 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.308 local terms energy: -141.301610 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -46.956 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -564.462807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675890 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.009 local terms energy: -147.618300 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -562.788323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132957 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.014 local terms energy: -154.675145 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -511.435761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.435761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127971 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.487 local terms energy: -143.431687 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -40.791 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -493.479101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944965 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -132.468 Base-Backbone interact. energy: 0.139 local terms energy: -134.908263 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -489.679871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375478 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -130.527 Base-Backbone interact. energy: 0.932 local terms energy: -126.707184 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 2.696 (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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -437.900442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.900442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.449867 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.738 local terms energy: -105.472557 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.186656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417943 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.001 local terms energy: -161.226960 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -584.293118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645250 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.282 local terms energy: -155.061007 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -582.361720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553555 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.051 local terms energy: -160.098484 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -569.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668937 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.008736 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -566.415241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125767 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.644 local terms energy: -139.578172 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -49.507 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -568.868892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013064 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.002 local terms energy: -156.966139 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.185 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -518.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.272083 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -148.207 Base-Backbone interact. energy: 2.714 local terms energy: -139.967737 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 3.050 (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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -492.048822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.048822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200823 (E_RNA) where: Base-Base interactions energy: -367.754 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.373 local terms energy: -127.074373 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 3.152 (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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -472.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.602065 (E_RNA) where: Base-Base interactions energy: -347.909 where: short stacking energy: -122.937 Base-Backbone interact. energy: 1.803 local terms energy: -127.496051 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -436.685582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.685582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.897325 (E_RNA) where: Base-Base interactions energy: -327.118 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.179 local terms energy: -115.600394 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -595.239341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744559 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.163 local terms energy: -168.411825 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -605.354615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.443181 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.279 local terms energy: -171.832956 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -587.281933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409545 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.000 local terms energy: -148.410516 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -570.260159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609775 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.000 local terms energy: -155.629246 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -559.048250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122693 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.292 local terms energy: -143.197814 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -565.360601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848082 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.056 local terms energy: -152.038086 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -520.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981024 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.449 local terms energy: -137.624889 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -503.758034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127311 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -139.376 Base-Backbone interact. energy: 0.447 local terms energy: -124.187630 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -456.455343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.455343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641946 (E_RNA) where: Base-Base interactions energy: -352.374 where: short stacking energy: -120.018 Base-Backbone interact. energy: 0.686 local terms energy: -107.954328 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -466.917791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.917791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.334008 (E_RNA) where: Base-Base interactions energy: -342.918 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.916 local terms energy: -128.500094 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -588.861239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057911 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.164 local terms energy: -163.456347 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -594.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089640 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.239 local terms energy: -161.858960 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -589.381169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687226 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -161.373224 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -49.926 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -570.884770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124932 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.157 local terms energy: -146.764119 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -575.997894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449069 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.161284 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -559.776564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.776564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227738 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.003 local terms energy: -146.401232 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -46.624 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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -514.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972822 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.694 local terms energy: -136.379535 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -501.144506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861514 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -131.213 Base-Backbone interact. energy: -1.182 local terms energy: -137.432875 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -34.473 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -452.402861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.402861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.614238 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -123.218 Base-Backbone interact. energy: 0.446 local terms energy: -122.422826 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 5.211 (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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -465.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.642631 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.168 local terms energy: -127.429117 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -36.068 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -598.718773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812654 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.001 local terms energy: -165.083503 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -580.864147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520427 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.214 local terms energy: -159.408271 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.547 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -581.133659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195779 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.240 local terms energy: -154.017387 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -578.394900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547265 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.122 local terms energy: -160.449301 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -561.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739123 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.239 local terms energy: -142.136499 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.223 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: 482 Temperature: 1.150000 Total energy: -560.698923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.698923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993993 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.000 local terms energy: -145.562837 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -513.574560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139683 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.105 local terms energy: -131.033089 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -490.357324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.500305 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -125.495 Base-Backbone interact. energy: 0.198 local terms energy: -135.862264 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -465.948641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.948641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.601085 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -134.292 Base-Backbone interact. energy: 1.959 local terms energy: -104.765905 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -463.618585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.618585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.398224 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.907 local terms energy: -115.241656 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -602.684980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927390 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.000 local terms energy: -165.264070 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -583.019014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.019014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528107 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -156.624126 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -580.358294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449353 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.417 local terms energy: -153.107485 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -580.066541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514627 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.001 local terms energy: -159.329209 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.448 (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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -578.851235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184089 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.012 local terms energy: -149.124267 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.116 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -559.216679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411890 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.239 local terms energy: -154.070765 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -511.207815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.958292 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -136.851 Base-Backbone interact. energy: 1.399 local terms energy: -133.769292 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.119 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -508.110901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.110901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726607 (E_RNA) where: Base-Base interactions energy: -376.273 where: short stacking energy: -130.963 Base-Backbone interact. energy: -0.471 local terms energy: -131.982611 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -460.080849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.445695 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -123.272 Base-Backbone interact. energy: 0.657 local terms energy: -118.858459 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -460.150830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.150830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554800 (E_RNA) where: Base-Base interactions energy: -341.661 where: short stacking energy: -113.881 Base-Backbone interact. energy: 0.108 local terms energy: -121.659687 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -600.855976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527249 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.126 local terms energy: -165.095549 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.231 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -589.813094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.813094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101809 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.238 local terms energy: -164.271548 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.574 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -584.734033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.734033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459920 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.011 local terms energy: -156.315844 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.884 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -573.729703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241675 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.001 local terms energy: -148.997766 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.831 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -575.349444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650498 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.333 local terms energy: -162.506168 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -549.504878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281494 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.033 local terms energy: -138.783554 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -505.932535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387366 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.784 local terms energy: -136.466199 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 1.455 (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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -497.382618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683512 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.291 local terms energy: -125.795886 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -473.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539042 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.812 local terms energy: -122.028528 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -475.873589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.084085 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.418 local terms energy: -116.747467 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -596.159423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509771 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.089 local terms energy: -167.225872 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -586.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775747 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -157.308529 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -585.290913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885260 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.042 local terms energy: -167.553768 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -585.799464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966255 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.316999 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.866 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -570.072736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432163 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.248 local terms energy: -155.479555 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.174 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -573.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081861 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.234111 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -504.139322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445187 (E_RNA) where: Base-Base interactions energy: -365.626 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.575 local terms energy: -139.244153 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -486.287964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342582 (E_RNA) where: Base-Base interactions energy: -366.822 where: short stacking energy: -135.080 Base-Backbone interact. energy: 1.218 local terms energy: -127.738912 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -495.156373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.899141 (E_RNA) where: Base-Base interactions energy: -367.177 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.518 local terms energy: -128.204305 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -448.888873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.888873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.350775 (E_RNA) where: Base-Base interactions energy: -323.624 where: short stacking energy: -115.377 Base-Backbone interact. energy: 0.943 local terms energy: -129.670261 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.276679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432420 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.006 local terms energy: -171.750231 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -586.177765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205173 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.014 local terms energy: -167.111272 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -583.584842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227637 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.197 local terms energy: -158.126187 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.073778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.410602 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.042 local terms energy: -163.947013 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -589.787844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360327 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.001 local terms energy: -169.165972 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -559.015969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.015969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.335369 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.042 local terms energy: -140.904080 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -477.639980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.639980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.817363 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.528 local terms energy: -132.843690 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -505.174829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.174829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253492 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.490 local terms energy: -144.067765 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -451.758655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.758655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.355275 (E_RNA) where: Base-Base interactions energy: -337.411 where: short stacking energy: -111.302 Base-Backbone interact. energy: 0.606 local terms energy: -121.549619 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -488.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327047 (E_RNA) where: Base-Base interactions energy: -358.600 where: short stacking energy: -132.827 Base-Backbone interact. energy: -1.526 local terms energy: -129.201154 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -596.723317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053229 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.001 local terms energy: -175.096028 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.564 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -592.649150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.649150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887717 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.011538 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -51.468 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -583.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739833 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -154.801771 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -581.285063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575356 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.041 local terms energy: -153.037006 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -574.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239352 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.017 local terms energy: -155.873409 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.253 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -501.588167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034450 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.711 local terms energy: -139.500572 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.385 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -555.189386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.189386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952255 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.002 local terms energy: -150.408423 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -503.516485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695473 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.668 local terms energy: -122.185518 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -441.085725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.085725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.141849 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -124.336 Base-Backbone interact. energy: 1.581 local terms energy: -105.822780 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 8.056 (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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -490.167690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.167690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354247 (E_RNA) where: Base-Base interactions energy: -362.071 where: short stacking energy: -129.050 Base-Backbone interact. energy: -1.585 local terms energy: -128.698677 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -604.841275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139517 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.042 local terms energy: -171.421897 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -590.960301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.195403 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.576 local terms energy: -158.163031 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -585.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600317 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.005 local terms energy: -163.938889 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -576.599758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041074 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.002 local terms energy: -160.508813 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.976 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -562.148965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560863 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.011 local terms energy: -152.957922 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.742 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -519.230568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.230568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.832975 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -148.411 Base-Backbone interact. energy: 2.435 local terms energy: -123.436639 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -549.527252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390440 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.158 local terms energy: -142.815181 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -484.357471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723552 (E_RNA) where: Base-Base interactions energy: -371.489 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.765 local terms energy: -114.469121 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -487.933133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.933133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592962 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -134.053 Base-Backbone interact. energy: -0.240 local terms energy: -128.201121 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -469.348948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.348948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.498533 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -132.639 Base-Backbone interact. energy: 0.695 local terms energy: -120.722298 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.881825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288961 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.575 local terms energy: -172.041469 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.231 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -581.165891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.165891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556366 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.025 local terms energy: -152.629837 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -584.587469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776415 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.002 local terms energy: -161.687508 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.498 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -576.785661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160154 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.593 local terms energy: -150.137062 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -49.116 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -580.189100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503845 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.000 local terms energy: -153.547998 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.619 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -559.530989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402706 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.011 local terms energy: -151.483100 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -516.501666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.213615 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -132.799 Base-Backbone interact. energy: 0.372 local terms energy: -133.751163 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -485.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.283311 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -128.391 Base-Backbone interact. energy: 0.950 local terms energy: -123.786099 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.930 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: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -497.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833133 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.463 local terms energy: -123.523174 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.670 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -505.417439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927257 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -132.537 Base-Backbone interact. energy: 0.471 local terms energy: -130.716812 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.510 (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: 490 Temperature: 0.900000 Total energy: -596.408518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820433 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.001 local terms energy: -163.994145 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -48.261 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: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -590.240113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.489557 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.042 local terms energy: -160.626188 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -585.220090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560118 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -161.800 Base-Backbone interact. energy: 0.542 local terms energy: -161.749134 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.103 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -580.957476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581812 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.034 local terms energy: -168.783353 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -572.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834414 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.005 local terms energy: -156.116437 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -569.291262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890382 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.136 local terms energy: -151.286427 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 1.599 (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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -507.934422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.782987 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -136.010 Base-Backbone interact. energy: 1.585 local terms energy: -129.872939 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.599 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: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -512.853718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.853718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770481 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.747 local terms energy: -139.274461 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -38.625 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -489.445287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.445287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.079761 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -130.879 Base-Backbone interact. energy: 1.809 local terms energy: -129.437268 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.701 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -486.305216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.305216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325316 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.811 local terms energy: -126.641289 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -599.491090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715764 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.011 local terms energy: -169.086302 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -586.354269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588264 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.746 local terms energy: -163.357533 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -577.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.306879 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.000 local terms energy: -149.817200 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -44.474 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -577.620293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021418 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.290 local terms energy: -153.294670 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -570.756496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185644 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -144.754300 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -562.846085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.251184 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.122 local terms energy: -150.754025 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -504.622059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059963 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -141.592 Base-Backbone interact. energy: 0.840 local terms energy: -126.869136 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -489.748752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545837 (E_RNA) where: Base-Base interactions energy: -357.499 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.530 local terms energy: -135.516140 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 3.797 (S_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: 491 Temperature: 1.300000 Total energy: -488.789969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.789969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871766 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -140.363 Base-Backbone interact. energy: 0.053 local terms energy: -119.218694 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -484.000279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.000279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.105565 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.698 local terms energy: -119.144740 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -603.324355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422101 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.000 local terms energy: -166.820156 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -52.392 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -574.707175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.001803 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.001 local terms energy: -152.944715 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.632 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -583.223812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618288 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.004 local terms energy: -157.592054 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -572.045767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766900 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.316 local terms energy: -153.521154 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -586.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349345 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.001 local terms energy: -158.958198 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -569.648171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163208 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.003 local terms energy: -146.577002 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -506.372120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774089 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.873 local terms energy: -136.129222 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -492.371040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.371040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944564 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -138.587 Base-Backbone interact. energy: -1.169 local terms energy: -130.560162 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -487.372867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.372867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433517 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -135.649 Base-Backbone interact. energy: 0.064 local terms energy: -123.360821 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.922 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -458.936429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.159337 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -112.590 Base-Backbone interact. energy: -2.332 local terms energy: -124.588753 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -601.741873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849946 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.000 local terms energy: -162.911754 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -587.292383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675189 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.007 local terms energy: -163.529323 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -584.759488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277226 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.157 local terms energy: -161.190243 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.501 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -579.665527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802909 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.762598 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.457 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -569.285505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505288 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.003 local terms energy: -146.509269 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -560.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405494 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.015 local terms energy: -150.547138 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -512.703155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.703155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014349 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.717 local terms energy: -137.546052 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -510.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967973 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -130.147 Base-Backbone interact. energy: 0.624 local terms energy: -134.531381 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -35.892 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -495.134159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480086 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.680 local terms energy: -133.084774 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -479.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162204 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.551 local terms energy: -134.374670 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -602.759710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857631 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -168.018224 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.986 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: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -585.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901274 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.187 local terms energy: -161.287874 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -52.070 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.128522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919140 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.288 local terms energy: -157.229770 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -570.733208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965678 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.212 local terms energy: -147.980622 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -558.990690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402800 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.006 local terms energy: -154.510771 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -568.018891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.018891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356990 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.006 local terms energy: -141.670406 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -508.676897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.003643 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.763 local terms energy: -114.791638 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -483.981689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.981689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.317895 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -135.677 Base-Backbone interact. energy: 0.110 local terms energy: -113.883896 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -488.929518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.755776 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -133.757 Base-Backbone interact. energy: 0.197 local terms energy: -123.835480 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -463.509764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841206 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.160 local terms energy: -120.297140 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 5.331 (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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -603.819063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308764 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.003 local terms energy: -158.891253 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.016 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -586.758428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962569 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.285 local terms energy: -161.417655 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -583.993324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000546 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.591 local terms energy: -154.536726 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -577.626629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015135 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.242 local terms energy: -158.105336 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.141 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -564.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613525 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.035 local terms energy: -134.508648 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -563.471531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091120 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.028 local terms energy: -150.724060 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -518.499298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.499298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500698 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.481 local terms energy: -140.655617 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -502.764703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.764703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563017 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.890 local terms energy: -136.688766 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -478.993549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970670 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.913 local terms energy: -130.404553 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 8.977 (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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -451.712273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.712273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254070 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.135 local terms energy: -120.411920 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 8.542 (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: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -592.668861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900800 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.289 local terms energy: -163.852918 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -594.114450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243328 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.001 local terms energy: -161.027784 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.258207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.258207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613934 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.003 local terms energy: -156.129980 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -581.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158517 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.599 local terms energy: -164.445338 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.252 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -568.601245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827205 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.172 local terms energy: -155.804933 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -550.294138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.992414 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.044 local terms energy: -139.827413 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -515.996381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.996381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.615676 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.857 local terms energy: -128.946960 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -35.628 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: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -517.584252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.584252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625752 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.757 local terms energy: -136.210128 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -502.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023172 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -133.976 Base-Backbone interact. energy: 0.775 local terms energy: -135.666438 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -470.522926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.522926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.535305 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -126.431 Base-Backbone interact. energy: 1.837 local terms energy: -105.094937 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -34.260 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -597.039449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.039449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393578 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -162.087319 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -594.514341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772269 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.002 local terms energy: -156.595259 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.607 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -589.820844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145057 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.698 local terms energy: -156.325363 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -574.236219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.561263 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.001 local terms energy: -149.603503 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -571.397997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902537 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.005 local terms energy: -151.317814 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.844 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: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -561.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755194 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.026 local terms energy: -151.975270 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -46.099 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: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -507.679662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.679662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.916457 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -132.914 Base-Backbone interact. energy: -1.603 local terms energy: -136.048300 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -515.339345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.306030 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -133.122 Base-Backbone interact. energy: 0.822 local terms energy: -139.795140 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -492.424785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.121980 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.165 local terms energy: -123.458834 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -479.444773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.095227 (E_RNA) where: Base-Base interactions energy: -363.866 where: short stacking energy: -137.829 Base-Backbone interact. energy: 1.160 local terms energy: -119.389546 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -41.104 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) out arg RESULTS//1/VH_2-252d05d5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -601.164312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519684 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.000 local terms energy: -170.901854 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -586.654166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.921842 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.002 local terms energy: -161.201025 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -587.242665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607583 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.013 local terms energy: -155.557850 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -591.612620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790592 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.041 local terms energy: -159.507167 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.882 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: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -578.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415611 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.002 local terms energy: -167.220225 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -570.541399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058232 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.037 local terms energy: -155.322965 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -508.294228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.294228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423273 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -135.883 Base-Backbone interact. energy: -1.704 local terms energy: -137.259125 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -496.417531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.417531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068587 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.090 local terms energy: -127.980623 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 2.651 (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: 498 Temperature: 1.300000 Total energy: -483.910592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.910592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.634172 (E_RNA) where: Base-Base interactions energy: -359.421 where: short stacking energy: -132.485 Base-Backbone interact. energy: 0.988 local terms energy: -130.201370 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 4.724 (S_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: -487.083427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.374677 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -132.078 Base-Backbone interact. energy: -1.367 local terms energy: -118.713601 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)